Isoleucyl-Isoleucine

Common Name

Isoleucyl-Isoleucine Description

Isoleucyl-Isoleucine is a dipeptied compoosed of two isoleucine residues. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB28910 (Isoleucyl-Isoleucine)

Synonyms

Value Source I-I dipeptideHMDB II dipeptideHMDB Ile-ileHMDB Isoleucine isoleucine dipeptideHMDB Isoleucine-isoleucine dipeptideHMDB IsoleucylisoleucineHMDB L-Isoleucyl-L-isoleucineHMDB

Chemical Formlia

C₁₂H₂₄N₂O₃ Average Molecliar Weight

244.3306 Monoisotopic Molecliar Weight

244.178692644 IUPAC Name

2-(2-amino-3-methylpentanamido)-3-methylpentanoic acid Traditional Name

ile-ile CAS Registry Number

Not Available SMILES

CCC(C)C(N)C(=O)NC(C(C)CC)C(O)=O

InChI Identifier

InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)

InChI Key

BCVIOZZGJNOEQS-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Kingdom

Chemical entities Super Class

Organic compounds Class

Organic acids and derivatives Sub Class

Carboxylic acids and derivatives Direct Parent

Dipeptides Alternative Parents

Isoleucine and derivatives

N-acyl-alpha amino acids

Alpha amino acid amides

Methyl-branched fatty acids

N-acyl amines

Secondary carboxylic acid amides

Amino acids

Monocarboxylic acids and derivatives

Carboxylic acids

Organopnictogen compounds

Organic oxides

Monoalkylamines

Hydrocarbon derivatives

Carbonyl compounds

Substituents

Alpha-dipeptide

Isoleucine or derivatives

N-acyl-alpha-amino acid

N-acyl-alpha amino acid or derivatives

Alpha-amino acid amide

Alpha-amino acid or derivatives

Branched fatty acid

Methyl-branched fatty acid

N-acyl-amine

Fatty amide

Fatty acid

Fatty acyl

Amino acid or derivatives

Secondary carboxylic acid amide

Carboxamide group

Amino acid

Carboxylic acid

Monocarboxylic acid or derivatives

Organic nitrogen compound

Organonitrogen compound

Primary aliphatic amine

Organooxygen compound

Primary amine

Hydrocarbon derivative

Carbonyl group

Organic oxide

Organopnictogen compound

Amine

Organic oxygen compound

Aliphatic acyclic compound

Molecliar Framework

Aliphatic acyclic compounds External Descriptors

Not Available Ontology Status

Detected but not Quantified Origin

Endogenous

Biofunction

Not Available Application

Not Available Cellliar locations

Not Available Physical Properties State

Solid Experimental Properties

Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogP-0.72Extrapolated

Predicted Properties

Property Value Source Water Solubility3.71 mg/mLALOGPS logP-1ALOGPS logP-0.72ChemAxon logS-1.8ALOGPS pKa (Strongest Acidic)4.11ChemAxon pKa (Strongest Basic)8.51ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area92.42 Å²ChemAxon Rotatable Bond Count7ChemAxon Refractivity64.99 m³·mol^-1ChemAxon Polarizability27.26 Å³ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

Spectra Spectra

Not Available Biological Properties Cellliar Locations

Not Available Biofluid Locations

Saliva

Tissue Location

Not Available Pathways

Not Available Normal Concentrations

Biofluid Status Value Age Sex Condition Reference Details SalivaDetected but not Quantified Adlit (>18 years old)Male

Normal

22308371