(2S)-2-acetamido-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 109277
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)F)NC(=O)C
• InChI: InChI=1S/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
• InChIKey: NRLBRFQYMSTLJK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-3-(4-fluorophenyl)propanoic acid
• Synonyms: N-ACETYL-P-FLUOROPHENYLALANINE

Database IDs

• CAS Number: 17481-06-0
• PubChem SID: 162096109
• PubChem CID: 87132

CALCULATED PROPERTIES

• Acid pKa: 3.6376138
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8198995
• LogD (pH = 7.4): -2.2903776
• Log P: 1.0391636
• Molar Refractivity: 54.7765 cm^3
• Polarizability: 21.024902 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210436

MP Biomedicals Rare Chemical collection