(2S,3S)-2,3-dihydroxy-3-methylpentanoic acid

• ChemBase ID: 3331
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: CCC(C)(O)[C@H](O)C(=O)O
• Canonical SMILES: CCC([C@@H](C(=O)O)O)(O)C
• InChI: InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m1/s1
• InChIKey: PDGXJDXVGMHUIR-XINAWCOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2,3-dihydroxy-3-methylpentanoic acid
• IUPAC Traditional name: @2,3-dihydroxy-valerianic acid
• Synonyms: 2,3-Dihydroxy-Valerianic Acid

Database IDs

• PubChem SID: 160966772; 46507796
• PubChem CID: 46936753

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9305625
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8753165
• LogD (pH = 7.4): -3.4965997
• Log P: -0.2990654
• Molar Refractivity: 33.9645 cm^3
• Polarizability: 13.665351 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.44
• LOG S: 0.52
• Solubility (Water): 4.86e+02 g/l

DETAILS

DrugBank - DB03675

Drug information: experimental