methyl (2S,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoate

• ChemBase ID: 797293
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: C(=O)([C@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)OC
• Canonical SMILES: COC(=O)[C@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O
• InChI: InChI=1S/C17H17NO4/c1-22-17(21)15(19)14(12-8-4-2-5-9-12)18-16(20)13-10-6-3-7-11-13/h2-11,14-15,19H,1H3,(H,18,20)/t14-,15-/m0/s1
• InChIKey: UYJLJICUXJPKTB-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoate
• IUPAC Traditional name: methyl (2S,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoate
• Synonyms: (2R,3S)-Methyl 3-benzaMido-2-hydroxy-3-phenylpropanoate

Database IDs

• CAS Number: 32981-85-4

CALCULATED PROPERTIES

• Acid pKa: 12.01469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9775338
• LogD (pH = 7.4): 1.9775234
• Log P: 1.977534
• Molar Refractivity: 81.2072 cm^3
• Polarizability: 31.509817 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%