3-acetamido-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 12605
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: C(=O)(CC(c1ccc(cc1)F)NC(=O)C)O
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NC(=O)C
• InChI: InChI=1S/C11H12FNO3/c1-7(14)13-10(6-11(15)16)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: AKOVXMLBDXLGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-acetamido-3-(4-fluorophenyl)propanoic acid
• Synonyms: 3-Acetylamino-3-(4-fluoro-phenyl)-propionic acid

Database IDs

• CAS Number: 332052-58-1
• MDL Number: MFCD01366670
• PubChem SID: 160975912
• PubChem CID: 3121001

CALCULATED PROPERTIES

• Acid pKa: 4.0633764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6134153
• LogD (pH = 7.4): -2.2862747
• Log P: 0.8353259
• Molar Refractivity: 54.6458 cm^3
• Polarizability: 21.022608 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