Basic information
- CAS
68219-63-6- Standard SMILES
CC(C)CC(=O)N[C@@H](C)C(=O)O- InChIKey
OJPSNARFDYTAEN-LURJTMIESA-N- Molecular formula
- C8H15NO3
- Average molar mass
- 173.21 g/mol
- Monoisotopic mass
- 173.10519334
Overview
N-isovaleryl-L-alanine is an N-acyl-L-alanine resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of L-alanine. It has a role as a human blood serum metabolite. It is functionally related to an isovaleric acid.
Names & identifiers
- Preferred name
- N-(3-Methyl-1-oxobutyl)-L-alanine
- IUPAC
- (2S)-2-(3-methylbutanoylamino)propanoic acid
- English name
- 2-(3-methyl-butyrylamino)-propionic acid
- Molecular formula
- C8H15NO3
- Molecular weight
- 173.21
Names & synonyms
isovalerylalanine68219-63-6N-Isovalerylalanine(2S)-2-(3-methylbutanoylamino)propanoic acid(2S)-2-(3-methylbutanamido)propanoic acidL-Alanine, N-(3-methyl-1-oxobutyl)-7J8D39AY83N-(3-Methyl-1-oxobutyl)-L-alanineRefChem:926783N-isovaleryl-L-alanine(S)-2-(3-Methylbutanamido)propanoic acidisopentanoylalanine
Show more names
2-(3-methyl-butyrylamino)-propionic acid
N-isopentanoylalanineN-isopentanoyl-L-alanine(3-Methylbutanoyl)alanineSCHEMBL11312881N-(3-methylbutanoyl)-L-alanineDTXSID70987733CHEBI:136818OJPSNARFDYTAEN-LURJTMIESA-N
Database identifiers
- CAS
68219-63-6- PubChem CID
- 129285
- DTXSID
DTXSID70987733- ChEBI
CHEBI:136818- UNII
- 7J8D39AY83
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 177
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 369.7 · 369.7±25.0 °C(Predicted)
- Density
- 1.069 · 1.069±0.06 g/cm3(Predicted)
- pka
- 3.68 · 3.68±0.10(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: N-isovaleryl-L-alanine is an N-acyl-L-alanine resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of L-alanine. It has a role as a human blood serum metabolite. It is functionally related to an isovaleric acid.
Related reactions
1 records
Compound notes
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