(2R)-3-(2,6-difluorophenyl)-2-acetamidopropanoic acid

• ChemBase ID: 287394
• Molecular Formular: C11H11F2NO3
• Molecular Mass: 243.2067464
• Monoisotopic Mass: 243.07069966
• SMILES: O=C(O)[C@@H](Cc1c(F)cccc1F)NC(=O)C
• Canonical SMILES: OC(=O)[C@@H](Cc1c(F)cccc1F)NC(=O)C
• InChI: InChI=1S/C11H11F2NO3/c1-6(15)14-10(11(16)17)5-7-8(12)3-2-4-9(7)13/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
• InChIKey: SOVRNHLRLBIHRI-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(2,6-difluorophenyl)-2-acetamidopropanoic acid
• IUPAC Traditional name: (2R)-3-(2,6-difluorophenyl)-2-acetamidopropanoic acid
• Synonyms: N-Acetyl-3-(2,6-difluorophenyl)-D-alanine

Database IDs

• CAS Number: 266360-56-9
• PubChem SID: 180672925
• PubChem CID: 27281402

CALCULATED PROPERTIES

• Acid pKa: 3.3151734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.98658276
• LogD (pH = 7.4): -2.240975
• Log P: 1.1818656
• Molar Refractivity: 54.9929 cm^3
• Polarizability: 20.838284 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%