3-phenyl-3-(phenylformamido)propanoic acid

• ChemBase ID: 230996
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: C(=O)(NC(CC(=O)O)c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H15NO3/c18-15(19)11-14(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,20)(H,18,19)
• InChIKey: VRZBLYAGRWDUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-3-(phenylformamido)propanoic acid
• IUPAC Traditional name: 3-phenyl-3-(phenylformamido)propanoic acid
• Synonyms: 3-Benzoylamino-3-phenyl-propionic acid

Database IDs

• MDL Number: MFCD00181159
• PubChem SID: 164286906
• PubChem CID: 2834576

CALCULATED PROPERTIES

• Acid pKa: 4.2594934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2842445
• LogD (pH = 7.4): -0.44531223
• Log P: 2.5467985
• Molar Refractivity: 75.0999 cm^3
• Polarizability: 28.786753 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.366

Product Information

• Purity: 95%