(2R,3S)-2-hydroxy-3-methylpentanoic acid

Details

• Internal ID: 66eb07db-9eee-408b-bcf1-241f66c13938
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: (2R,3S)-2-hydroxy-3-methylpentanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)O)O
• SMILES (Isomeric): CC[C@H](C)[C@H](C(=O)O)O
• InChI: InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1
• InChI Key: RILPIWOPNGRASR-CRCLSJGQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₃
• Molecular Weight: 132.16 g/mol
• Exact Mass: 132.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.90

Synonyms

• 70748-47-9
• HMVA
• (2R,3S)-HMVA
• Pentanoic acid, 2-hydroxy-3-methyl-, (2R,3S)-
• (2R,3S)-2-hydroxy-3-methylvaleric acid
• 326605-07-6
• (r,s)-isoleucic acid
• (2R,3S)-isoleucic acid
• SCHEMBL7612608
• CHEBI:55536
• DTXSID90445269
• RILPIWOPNGRASR-CRCLSJGQSA-N
• LMFA01050441
• AKOS006376248
• rel-(2R,3S)-2-Hydroxy-3-methylpentanoicacid
• rel-(2R,3S)-2-Hydroxy-3-methylpentanoic acid
• EN300-7276388
• Q27124353

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.18%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.88%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.14%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.32%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.43%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.35%	90.17%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 10820562
• LOTUS: LTS0155137
• wikiData: Q27124353