2-benzyl-3-[(4-fluorophenyl)carbamoyl]propanoic acid

• ChemBase ID: 12771
• Molecular Formular: C17H16FNO3
• Molecular Mass: 301.3122432
• Monoisotopic Mass: 301.1114216
• SMILES: c1cccc(c1)CC(CC(=O)Nc1ccc(cc1)F)C(=O)O
• Canonical SMILES: O=C(CC(C(=O)O)Cc1ccccc1)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H16FNO3/c18-14-6-8-15(9-7-14)19-16(20)11-13(17(21)22)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)
• InChIKey: FWIQVBCMXHWGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-3-[(4-fluorophenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 2-benzyl-3-[(4-fluorophenyl)carbamoyl]propanoic acid
• Synonyms: 2-Benzyl-N-(4-fluoro-phenyl)-succinamic acid

Database IDs

• CAS Number: 332849-44-2
• MDL Number: MFCD02049954
• PubChem SID: 160976078
• PubChem CID: 3133541

CALCULATED PROPERTIES

• Acid pKa: 4.235381
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0146203
• LogD (pH = 7.4): 0.2908063
• Log P: 3.2998798
• Molar Refractivity: 81.3012 cm^3
• Polarizability: 30.520216 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false