methyl 3-hydroxy-2-(phenylformamido)butanoate

• ChemBase ID: 132821
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: CC(C(C(=O)OC)NC(=O)c1ccccc1)O
• Canonical SMILES: COC(=O)C(C(O)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C12H15NO4/c1-8(14)10(12(16)17-2)13-11(15)9-6-4-3-5-7-9/h3-8,10,14H,1-2H3,(H,13,15)
• InChIKey: KHOWDUMYRBCHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-2-(phenylformamido)butanoate
• IUPAC Traditional name: methyl 3-hydroxy-2-(phenylformamido)butanoate
• Synonyms: N-Benzoyl-D-threonine methyl ester

Database IDs

• CAS Number: 60538-16-1
• MDL Number: MFCD00070022
• PubChem SID: 24891998; 162227098
• PubChem CID: 4455054

CALCULATED PROPERTIES

• Acid pKa: 14.485143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60986876
• LogD (pH = 7.4): 0.6098688
• Log P: 0.6098688
• Molar Refractivity: 61.3432 cm^3
• Polarizability: 23.799976 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C