2-[(4-phenylphenyl)formamido]propanoic acid

• ChemBase ID: 14669
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c1(c2ccccc2)ccc(cc1)C(=O)NC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H15NO3/c1-11(16(19)20)17-15(18)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,17,18)(H,19,20)
• InChIKey: BPAJFJUFJGPGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-phenylphenyl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(4-phenylphenyl)formamido]propanoic acid
• Synonyms: 2-[(Biphenyl-4-carbonyl)-amino]-propionic acid

Database IDs

• MDL Number: MFCD02323128
• PubChem SID: 160977976
• PubChem CID: 3153153

CALCULATED PROPERTIES

• Acid pKa: 3.7558582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99669117
• LogD (pH = 7.4): -0.5405668
• Log P: 2.7415352
• Molar Refractivity: 75.7478 cm^3
• Polarizability: 30.139647 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false