(2S)-2-hydroxy-4-methoxy-4-oxobutanoic acid

• ChemBase ID: 304005
• Molecular Formular: C5H8O5
• Molecular Mass: 148.11402
• Monoisotopic Mass: 148.03717336
• SMILES: O(C(=O)C[C@@H](C(=O)O)O)C
• Canonical SMILES: COC(=O)C[C@@H](C(=O)O)O
• InChI: InChI=1S/C5H8O5/c1-10-4(7)2-3(6)5(8)9/h3,6H,2H2,1H3,(H,8,9)/t3-/m0/s1
• InChIKey: ZJDXMXMEZZVUKO-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-hydroxy-4-methoxy-4-oxobutanoic acid
• Synonyms: Malic acid 4-Me ester

Database IDs

• CAS Number: 66178-02-7

CALCULATED PROPERTIES

• Acid pKa: 3.400717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0546358
• LogD (pH = 7.4): -4.370482
• Log P: -0.9677474
• Molar Refractivity: 29.6443 cm^3
• Polarizability: 12.117866 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.