(2R)-2,4-dihydroxy-3,3-dimethylbutanoate

• ChemBase ID: 1697
• Molecular Formular: C6H11O4-
• Molecular Mass: 147.14914
• Monoisotopic Mass: 147.06573383
• SMILES: CC(C)(CO)[C@@H](O)C(=O)[O-]
• Canonical SMILES: OCC([C@H](C(=O)[O-])O)(C)C
• InChI: InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1
• InChIKey: OTOIIPJYVQJATP-BYPYZUCNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,4-dihydroxy-3,3-dimethylbutanoate
• IUPAC Traditional name: (R)-pantoate
• Synonyms: 2,4-Dihydroxy-3,3-Dimethyl-Butyrate

Database IDs

• CAS Number: 470-29-1
• PubChem SID: 46507436; 160965154
• PubChem CID: 5289105

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9633024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0318496
• LogD (pH = 7.4): -3.666844
• Log P: -0.4871046
• Molar Refractivity: 44.8453 cm^3
• Polarizability: 13.548565 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.34
• LOG S: 0.46
• Solubility (Water): 4.73e+02 g/l

DETAILS

DrugBank - DB01930

Drug information: experimental