Basic information
- CAS
24809-08-3- Standard SMILES
CC[C@H](C)C(=O)C(=O)O- InChIKey
JVQYSWDUAOAHFM-BYPYZUCNSA-N- Molecular formula
- C6H10O3
- Average molar mass
- 130.14 g/mol
- Monoisotopic mass
- 130.06299418
Overview
(S)-3-methyl-2-oxovaleric acid is the (S)-enantiomer of 3-methyl-2-oxovaleric acid. It is a conjugate acid of a (S)-3-methyl-2-oxovalerate. It is an enantiomer of a (R)-3-methyl-2-oxovaleric acid.
Names & identifiers
- Preferred name
- (3S)-3-methyl-2-oxopentanoic acid
- IUPAC
- (3S)-3-methyl-2-oxopentanoic acid
- English name
- L-alpha-keto-beta-Methylvaleric acid
- Molecular formula
- C6H10O3
- Molecular weight
- 130.14
Names & synonyms
(3S)-3-Methyl-2-oxopentanoic acidDTXSID20179505RefChem:1050298DTXCID10101996Alpha-Keto-isoleucine24809-08-3Pentanoic acid, 3-methyl-2-oxo-, (3S)-(S)-3-Methyl-2-oxopentanoic acidL-2-Keto-3-methylvalerateUNII-XQL9PAO004XQL9PAO004Valeric acid, 3-methyl-2-oxo-, l-
Show more names
S-KMV-LiL-2-keto-3-Methylvaleric acid(S)-Ketoisoleucine lithium saltLithium (S)-3-methyl-2-oxovalerateL-alpha-keto-beta-Methylvaleric acid(S)-3-Methyl-2-oxopentanoic acid lithium salt(S)-3-Methyl-2-oxovaleric acid lithium salt hydrate(S)-3-Methyl-2-oxovaleric acid lithium salt hydrate
3S-methyl-2-oxo-pentanoic acid(S)-3-methyl-2-oxovaleric acid2-oxo-3-methylpentanoate2-oxokolavenic acid2-Oxo-3-methylvalerate2-oxokolavenatealpha-Keto-beta-methylvalerate(r)-3-methyl-2-oxopentanoate
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 128
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Solubility915.5 mg/mL
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 190.5 · 190.5±9.0 °C(Predicted)
- Density
- 1.087 · 1.087±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.65 · 2.65±0.54(Predicted)
- form
- powder or crystals
- color
- white to off-white
- optical activity
- 21.5 · [α]/D +21.5±2°, c = 0.1 in 0.1 M HCl
- InChI
- 1S/C6H10O3.Li.H2O/c1-3-4(2)5(7)6(8)9;;/h4H,3H2,1-2H3,(H,8,9);;1H2/q;+1;/p-1/t4-;;/m0../s1
- InChIKey
- PTRNELNRMVEQEC-FHNDMYTFSA-M
- SMILES
- [Li+].O.CC[C@H](C)C(=O)C([O-])=O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
Metabolite Pathways2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Additional notes
DefinitionChEBI: (S)-3-methyl-2-oxovaleric acid is the (S)-enantiomer of 3-methyl-2-oxovaleric acid. It is a conjugate acid of a (S)-3-methyl-2-oxovalerate. It is an enantiomer of a (R)-3-methyl-2-oxovaleric acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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