(2S)-3-(3,5-difluorophenyl)-2-acetamidopropanoic acid

• ChemBase ID: 99032
• Molecular Formular: C11H11F2NO3
• Molecular Mass: 243.2067464
• Monoisotopic Mass: 243.07069966
• SMILES: N([C@@H](Cc1cc(cc(c1)F)F)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)[C@H](Cc1cc(F)cc(c1)F)NC(=O)C
• InChI: InChI=1S/C11H11F2NO3/c1-6(15)14-10(11(16)17)4-7-2-8(12)5-9(13)3-7/h2-3,5,10H,4H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
• InChIKey: WAJHNNVGLZYPIO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(3,5-difluorophenyl)-2-acetamidopropanoic acid
• IUPAC Traditional name: (2S)-3-(3,5-difluorophenyl)-2-acetamidopropanoic acid
• Synonyms: N-Acetyl-3,5-difluoro-L-phenylalanine 97%

Database IDs

• MDL Number: MFCD03094077
• PubChem SID: 162085333
• PubChem CID: 2737627

CALCULATED PROPERTIES

• Acid pKa: 3.3148143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9869298
• LogD (pH = 7.4): -2.2410543
• Log P: 1.1818656
• Molar Refractivity: 54.9929 cm^3
• Polarizability: 20.838448 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: Irritant