| Common Name |
Isoleucyl-Alanine
| Description |
Isoleucyl-Alanine is a dipeptide composed of isoleucine and alanine. 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 HMDB28900 (Isoleucyl-Alanine)
| Synonyms |
| Value |
Source |
I-a dipeptideHMDB
IA dipeptideHMDB
Ile-alaHMDB
Isoleucine alanine dipeptideHMDB
Isoleucine-alanine dipeptideHMDB
IsoleucylalanineHMDB
L-Isoleucyl-L-alanineHMDB
| Chemical Formlia |
C9H18N2O3
| Average Molecliar Weight |
202.2508
| Monoisotopic Molecliar Weight |
202.131742452
| IUPAC Name |
2-(2-amino-3-methylpentanamido)propanoic acid
| Traditional Name |
2-(2-amino-3-methylpentanamido)propanoic acid
| CAS Registry Number |
Not Available
| SMILES |
CCC(C)C(N)C(=O)NC(C)C(O)=O
| InChI Identifier |
InChI=1S/C9H18N2O3/c1-4-5(2)7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)
| InChI Key |
RCFDOSNHHZGBOY-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
Alanine and derivatives
N-acyl amines
Secondary carboxylic acid amides
Amino acids
Carboxylic acid salts
Monocarboxylic acids and derivatives
Carboxylic acids
Hydrocarbon derivatives
Monoalkylamines
Organic oxides
Carbonyl compounds
Organic salts
Organic zwitterions
Organopnictogen compounds
| Substituents |
Alpha-dipeptide
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-acyl-amine
Fatty amide
Fatty acyl
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Primary aliphatic amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected 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-2.05Extrapolated
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility26.5 mg/mLALOGPS
logP-1.3ALOGPS
logP-2ChemAxon
logS-0.88ALOGPS
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.39 m3·mol-1ChemAxon
Polarizability21.54 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 |
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 |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB28900
| Metagene Link |
HMDB28900
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Solvent Blue 35
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 8365456
