(2S)-2-[(2,6-difluorophenyl)formamido]-3-methylbutanoic acid

• ChemBase ID: 263969
• Molecular Formular: C12H13F2NO3
• Molecular Mass: 257.2333264
• Monoisotopic Mass: 257.08634972
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)c1c(F)cccc1F
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)c1c(F)cccc1F)C
• InChI: InChI=1S/C12H13F2NO3/c1-6(2)10(12(17)18)15-11(16)9-7(13)4-3-5-8(9)14/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
• InChIKey: RNOQHFYNGRGYKE-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,6-difluorophenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2,6-difluorophenyl)formamido]-3-methylbutanoic acid
• Synonyms: (2S)-2-[(2,6-difluorophenyl)formamido]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD08483796
• PubChem SID: 164319879
• PubChem CID: 2341167

CALCULATED PROPERTIES

• Acid pKa: 3.302115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08635916
• LogD (pH = 7.4): -1.1584557
• Log P: 2.2672088
• Molar Refractivity: 60.04 cm^3
• Polarizability: 22.45156 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.629

Product Information

• Purity: 95%