3-phenyl-2-(phenylformamido)propanoic acid

• ChemBase ID: 56141
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: OC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
• Canonical SMILES: OC(=O)C(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)
• InChIKey: NPKISZUVEBESJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-(phenylformamido)propanoic acid
• IUPAC Traditional name: 3-phenyl-2-(phenylformamido)propanoic acid
• Synonyms: N-Benzoylphenylalanine; N-BENZOYL-DL-PHENYLANALINE; N-Benzoyl-L-phenylalanine; 2-Benzamido-3-phenylpropanoic acid

Database IDs

• CAS Number: 2566-22-5; 2901-76-0
• MDL Number: MFCD00037252; MFCD00063153
• PubChem SID: 162060904
• PubChem CID: 273362

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 Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05203385

MP Biomedicals Rare Chemical collection