(2S)-3-phenyl-2-(phenylformamido)propanoic acid

• ChemBase ID: 103050
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C16H15NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/t14-/m0/s1
• InChIKey: NPKISZUVEBESJI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-(phenylformamido)propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-(phenylformamido)propanoic acid
• Synonyms: Bz-Phe-OH; N-BENZOYL-L-PHENYLALANINE

Database IDs

• CAS Number: 2566-22-5
• MDL Number: MFCD00063153
• PubChem SID: 162091243
• PubChem CID: 97370

CALCULATED PROPERTIES

• Acid pKa: 3.8295333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0769546
• LogD (pH = 7.4): -0.49793655
• Log P: 2.750636
• Molar Refractivity: 75.2306 cm^3
• Polarizability: 28.789158 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02150447

Crystalline