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alpha-Keto-beta-methylvaleric acid

Athanor · official

C6H10O3 · 130.14 g/mol

IUPAC name: (3S)-3-methyl-2-oxopentanoic acid

Also called 3-methyl-2-oxopentanoate, isoleucine keto acid, KMV, alpha-keto-beta-methylvalerate, ketomethylvalerate

Metabolites
Open in Athanor
The structure of alpha-Keto-beta-methylvaleric acid
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(3S)-3-methyl-2-oxopentanoic acid
Synonyms
3-methyl-2-oxopentanoate, isoleucine keto acid, KMV
+ 41 more

alpha-keto-beta-methylvalerate, ketomethylvalerate, (3S)-3-Methyl-2-oxopentanoic acid, DTXSID20179505, RefChem:1050298, DTXCID10101996, Alpha-Keto-isoleucine, Pentanoic acid, 3-methyl-2-oxo-, (3S)-, L-2-Keto-3-methylvalerate, (S)-3-Methyl-2-oxopentanoic acid, UNII-XQL9PAO004, XQL9PAO004, Valeric acid, 3-methyl-2-oxo-, l-, 3S-methyl-2-oxo-pentanoic acid, (S)-3-methyl-2-oxovaleric acid, 2-oxo-3-methylpentanoate, 2-oxokolavenic acid, 2-Oxo-3-methylvalerate, 2-oxokolavenate, alpha-Keto-beta-methylvalerate, (r)-3-methyl-2-oxopentanoate, (S)-2-oxo-3-methylpentanoic acid, 1QQ, (3R)-3-Methyl-2-oxopentanoate, a-Oxo-b-methylvalerate, a-Keto-b-methylvalerate, 3-methyl-2-oxo-Valerate, a-Oxo-b-methyl-n-valerate, a-Oxo-b-methylvaleric acid, 3-methyl-2-oxo-pentanoate, a-keto-b-Methyl-n-valerate, a-Keto-b-methylvaleric acid, 2-Oxo-3-methyl-n-valerate, (S)-OMV, 3-methyl-2-oxo-Valeric acid, SCHEMBL188105, a-Oxo-b-methyl-n-valeric acid, .ALPHA.-KETO-ISOLEUCINE, a-keto-b-Methyl-n-valeric acid, alpha-Oxo-beta-methyl-n-valerate, CHEBI:15614

Molecular formula
C6H10O3
Empirical formula
C6H10O3
Molecular weight
130.14 g/mol
Exact mass
130.06299
CAS number
1460-34-0
PubChem CID
439286
Canonical SMILES
CCC(C)C(=O)C(=O)O
Isomeric SMILES
CC[C@H](C)C(=O)C(=O)O
InChI
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
InChIKey
JVQYSWDUAOAHFM-BYPYZUCNSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
9
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
1
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
3
TPSA (Ų)
54.4
Formal charge
0
XLogP3
1.1 PubChem
Complexity
128 PubChem
Stereocenters
1 definedCIP: C3: S
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C55.37%
  • H7.75%
  • O36.88%

Isotope pattern

100%130.0636.7%131.066132.068

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
0.69 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.88 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.75 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 130.14
  • log P ≤ 5 (Crippen): 0.69
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: RR Scientific, CymitQuimica, J&H Chemical Co.,ltd.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.