3-(4-chlorophenyl)-3-(2-phenylacetamido)propanoic acid

• ChemBase ID: 289630
• Molecular Formular: C17H16ClNO3
• Molecular Mass: 317.76684
• Monoisotopic Mass: 317.08187106
• SMILES: O=C(O)CC(c1ccc(Cl)cc1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(NC(c1ccc(cc1)Cl)CC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H16ClNO3/c18-14-8-6-13(7-9-14)15(11-17(21)22)19-16(20)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,20)(H,21,22)
• InChIKey: WHDVSHRTSIEYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3-(2-phenylacetamido)propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-3-(2-phenylacetamido)propanoic acid
• Synonyms: 3-(4-Chlorophenyl)-3-(2-phenylacetamido)propanoic acid

Database IDs

• CAS Number: 171002-19-0
• PubChem SID: 180675161
• PubChem CID: 3683186

CALCULATED PROPERTIES

• Acid pKa: 4.2630434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8717961
• LogD (pH = 7.4): 0.1414213
• Log P: 3.1310084
• Molar Refractivity: 83.9561 cm^3
• Polarizability: 32.721565 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%