(2R)-2-acetamido-2-(2-fluorophenyl)propanoic acid

• ChemBase ID: 294950
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: CC(=O)N[C@@](C)(C(=O)O)c1c(F)cccc1
• Canonical SMILES: CC(=O)N[C@](c1ccccc1F)(C(=O)O)C
• InChI: InChI=1S/C11H12FNO3/c1-7(14)13-11(2,10(15)16)8-5-3-4-6-9(8)12/h3-6H,1-2H3,(H,13,14)(H,15,16)/t11-/m1/s1
• InChIKey: HBKHMUVRKAWKKJ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-2-(2-fluorophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-acetamido-2-(2-fluorophenyl)propanoic acid
• Synonyms: Benzeneacetic acid, α-(acetylamino)-2-fluoro-α-methyl-, (αR)-

Database IDs

• CAS Number: 267401-33-2
• PubChem SID: 180680481
• PubChem CID: 56592966

CALCULATED PROPERTIES

• Acid pKa: 3.4781706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8293845
• LogD (pH = 7.4): -2.1985333
• Log P: 1.1832683
• Molar Refractivity: 54.7348 cm^3
• Polarizability: 21.020737 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: min 98%(ee%:min 98%)