N-Phenylacetylaspartic acid

Common Name

N-Phenylacetylaspartic acid Description

N-Phenylacetylaspartic acid is found in plises. N-Phenylacetylaspartic acid is a constituent of pea (Pisum sativum).N-Phenylacetylaspartic acid belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29355 (N-Phenylacetylaspartic acid)

Synonyms

Not Available Chemical Formlia

C12H13NO5 Average Molecliar Weight

251.2353 Monoisotopic Molecliar Weight

251.079372531 IUPAC Name

2-(2-phenylacetamido)butanedioic acid Traditional Name

2-(2-phenylacetamido)butanedioic acid CAS Registry Number

2752-32-1 SMILES

OC(=O)CC(NC(=O)CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)

InChI Key

SVFKZPQPMMZHLZ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resliting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Kingdom

Chemical entities Super Class

Organic compounds Class

Organic acids and derivatives Sub Class

Carboxylic acids and derivatives Direct Parent

Aspartic acid and derivatives Alternative Parents

  • N-acyl-alpha amino acids
  • Phenylacetamides
  • Dicarboxylic acids and derivatives
  • Secondary carboxylic acid amides
  • Carboxylic acids
  • Organopnictogen compounds
  • Organonitrogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Substituents

  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Phenylacetamide
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
  • Molecliar Framework

    Aromatic homomonocyclic 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 Point136 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility1.5 mg/mLALOGPS logP0.46ALOGPS logP0.43ChemAxon logS-2.2ALOGPS pKa (Strongest Acidic)3.67ChemAxon pKa (Strongest Basic)-2.6ChemAxon Physiological Charge-2ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area103.7 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity60.7 m3·mol-1ChemAxon Polarizability24.2 Å3ChemAxon Number of Rings1ChemAxon 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

    FDB000420 KNApSAcK ID

    Not Available Chemspider ID

    489124 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29355 Metagene Link

    HMDB29355 METLIN ID

    Not Available PubChem Compound

    562665 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Inosine

    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: 1359584

    N-Phenylacetylaspartic acid

    Common Name

    N-Phenylacetylaspartic acid Description

    N-Phenylacetylaspartic acid is found in plises. N-Phenylacetylaspartic acid is a constituent of pea (Pisum sativum).N-Phenylacetylaspartic acid belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29355 (N-Phenylacetylaspartic acid)

    Synonyms

    Not Available Chemical Formlia

    C12H13NO5 Average Molecliar Weight

    251.2353 Monoisotopic Molecliar Weight

    251.079372531 IUPAC Name

    2-(2-phenylacetamido)butanedioic acid Traditional Name

    2-(2-phenylacetamido)butanedioic acid CAS Registry Number

    2752-32-1 SMILES

    OC(=O)CC(NC(=O)CC1=CC=CC=C1)C(O)=O

    InChI Identifier

    InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)

    InChI Key

    SVFKZPQPMMZHLZ-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resliting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Organic acids and derivatives Sub Class

    Carboxylic acids and derivatives Direct Parent

    Aspartic acid and derivatives Alternative Parents

  • N-acyl-alpha amino acids
  • Phenylacetamides
  • Dicarboxylic acids and derivatives
  • Secondary carboxylic acid amides
  • Carboxylic acids
  • Organopnictogen compounds
  • Organonitrogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Substituents

  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Phenylacetamide
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
  • Molecliar Framework

    Aromatic homomonocyclic 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 Point136 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility1.5 mg/mLALOGPS logP0.46ALOGPS logP0.43ChemAxon logS-2.2ALOGPS pKa (Strongest Acidic)3.67ChemAxon pKa (Strongest Basic)-2.6ChemAxon Physiological Charge-2ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area103.7 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity60.7 m3·mol-1ChemAxon Polarizability24.2 Å3ChemAxon Number of Rings1ChemAxon 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

    FDB000420 KNApSAcK ID

    Not Available Chemspider ID

    489124 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29355 Metagene Link

    HMDB29355 METLIN ID

    Not Available PubChem Compound

    562665 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Inosine

    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: 1359584