(3S)-3-hydroxy-4-methoxy-4-oxobutanoic acid

• ChemBase ID: 171319
• Molecular Formular: C5H8O5
• Molecular Mass: 148.11402
• Monoisotopic Mass: 148.03717336
• SMILES: C([C@@H](C(=O)OC)O)C(=O)O
• Canonical SMILES: COC(=O)[C@H](CC(=O)O)O
• InChI: InChI=1S/C5H8O5/c1-10-5(9)3(6)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)/t3-/m0/s1
• InChIKey: RTSODCRZYKSCLO-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hydroxy-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: (3S)-3-hydroxy-4-methoxy-4-oxobutanoic acid
• Synonyms: (2S)-Hydroxybutanedioic Acid 1-Methyl Ester; (S)-2-Hydroxysuccinic Acid Methyl Ester

Database IDs

• CAS Number: 66212-45-1
• PubChem SID: 164227229
• PubChem CID: 14988493

CALCULATED PROPERTIES

• Acid pKa: 3.8169348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6535883
• LogD (pH = 7.4): -4.222273
• 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

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 70-72°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere