(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid

• ChemBase ID: 128814
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: O=C(O)[C@H](O)C(C)(C)CO
• 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)/t4-/m0/s1
• InChIKey: OTOIIPJYVQJATP-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid
• IUPAC Traditional name: (R)-pantoic acid
• Synonyms: D-Pantoic acid; D-Pantoate; Pantoic acid

Database IDs

• CAS Number: 1112-33-0
• PubChem SID: 162223118
• PubChem CID: 439251
• Chemspider ID: 388387
• Wikipedia Title: Pantoic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.9633024
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0318496
• LogD (pH = 7.4): -3.666844
• Log P: -0.4871046
• Molar Refractivity: 34.0082 cm^3
• Polarizability: 13.665351 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true