L-2-Amino-3-(oxalylamino)propanoic acid

Common Name

L-2-Amino-3-(oxalylamino)propanoic acid Description

L-2-Amino-3-(oxalylamino)propanoic acid is found in grass pea. L-2-Amino-3-(oxalylamino)propanoic acid is isolated from Panax notoginseng (sanchi) L-2-Amino-3-(oxalylamino)propanoic acid belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)[1]. (Reference: [1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid). Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29402 (L-2-Amino-3-(oxalylamino)propanoic acid)

Synonyms

Value Source L-alpha-amino-beta-Oxalylaminopropionic acidHMDB L-alpha-amino-gamma-Oxalylaminopropionic acidHMDB N3-Oxalyl-L-2,3-diaminopropanoateHMDB 3-oxalylamino-2-Aminopropionic acidMeSH Carboxycarbonyl-aminoalanineMeSH Lathyrus neurotoxinMeSH (2-amino-2-Carboxymethyl)-L-oxamic acidMeSH OxalylaminoalanineMeSH 2-oxalylamino-3-Aminopropionic acidMeSH L-BOAAMeSH Oxalyldiaminopropionic acidMeSH ODAPMeSH beta-N-oxalylamino-L-AlanineMeSH beta-N-OxalylaminoalanineMeSH beta-N-Oxalylaminoalanine, (L)-isomerMeSH DencichinMeSH Oxalyldiaminopropionic acid, (L-ala)-isomerMeSH

Chemical Formlia

C5H8N2O5 Average Molecliar Weight

176.1274 Monoisotopic Molecliar Weight

176.043321376 IUPAC Name

2-amino-3-(carboxyformamido)propanoic acid Traditional Name

2-amino-3-(carboxyformamido)propanoic acid CAS Registry Number

5302-45-4 SMILES

NC(CNC(=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)

InChI Key

NEEQFPMRODQIKX-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Kingdom

Chemical entities Super Class

Organic compounds Class

Organic acids and derivatives Sub Class

Carboxylic acids and derivatives Direct Parent

Alpha amino acids Alternative Parents

  • Dicarboxylic acids and derivatives
  • Secondary carboxylic acid amides
  • Amino acids
  • Carboxylic acids
  • Organopnictogen compounds
  • Organic oxides
  • Monoalkylamines
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Substituents

  • Alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
  • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

    Not Available Application

  • Nutrient
  • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point206 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility14.3 mg/mLALOGPS logP-3.4ALOGPS logP-4.4ChemAxon logS-1.1ALOGPS pKa (Strongest Acidic)1.54ChemAxon pKa (Strongest Basic)8.5ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area129.72 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity34.94 m3·mol-1ChemAxon Polarizability14.82 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000491 KNApSAcK ID

    C00001339 Chemspider ID

    2270 KEGG Compound ID

    C04209 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29402 Metagene Link

    HMDB29402 METLIN ID

    Not Available PubChem Compound

    2360 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: XMU-MP-1

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 12467617

    L-2-Amino-3-(oxalylamino)propanoic acid

    Common Name

    L-2-Amino-3-(oxalylamino)propanoic acid Description

    L-2-Amino-3-(oxalylamino)propanoic acid is found in grass pea. L-2-Amino-3-(oxalylamino)propanoic acid is isolated from Panax notoginseng (sanchi) L-2-Amino-3-(oxalylamino)propanoic acid belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)[1]. (Reference: [1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid). Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29402 (L-2-Amino-3-(oxalylamino)propanoic acid)

    Synonyms

    Value Source L-alpha-amino-beta-Oxalylaminopropionic acidHMDB L-alpha-amino-gamma-Oxalylaminopropionic acidHMDB N3-Oxalyl-L-2,3-diaminopropanoateHMDB 3-oxalylamino-2-Aminopropionic acidMeSH Carboxycarbonyl-aminoalanineMeSH Lathyrus neurotoxinMeSH (2-amino-2-Carboxymethyl)-L-oxamic acidMeSH OxalylaminoalanineMeSH 2-oxalylamino-3-Aminopropionic acidMeSH L-BOAAMeSH Oxalyldiaminopropionic acidMeSH ODAPMeSH beta-N-oxalylamino-L-AlanineMeSH beta-N-OxalylaminoalanineMeSH beta-N-Oxalylaminoalanine, (L)-isomerMeSH DencichinMeSH Oxalyldiaminopropionic acid, (L-ala)-isomerMeSH

    Chemical Formlia

    C5H8N2O5 Average Molecliar Weight

    176.1274 Monoisotopic Molecliar Weight

    176.043321376 IUPAC Name

    2-amino-3-(carboxyformamido)propanoic acid Traditional Name

    2-amino-3-(carboxyformamido)propanoic acid CAS Registry Number

    5302-45-4 SMILES

    NC(CNC(=O)C(O)=O)C(O)=O

    InChI Identifier

    InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)

    InChI Key

    NEEQFPMRODQIKX-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Organic acids and derivatives Sub Class

    Carboxylic acids and derivatives Direct Parent

    Alpha amino acids Alternative Parents

  • Dicarboxylic acids and derivatives
  • Secondary carboxylic acid amides
  • Amino acids
  • Carboxylic acids
  • Organopnictogen compounds
  • Organic oxides
  • Monoalkylamines
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Substituents

  • Alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
  • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

    Not Available Application

  • Nutrient
  • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point206 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility14.3 mg/mLALOGPS logP-3.4ALOGPS logP-4.4ChemAxon logS-1.1ALOGPS pKa (Strongest Acidic)1.54ChemAxon pKa (Strongest Basic)8.5ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area129.72 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity34.94 m3·mol-1ChemAxon Polarizability14.82 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000491 KNApSAcK ID

    C00001339 Chemspider ID

    2270 KEGG Compound ID

    C04209 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29402 Metagene Link

    HMDB29402 METLIN ID

    Not Available PubChem Compound

    2360 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: XMU-MP-1

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 12467617