(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(3,4-difluorophenyl)butanoic acid

• ChemBase ID: 809614
• Molecular Formular: C15H19F2NO4
• Molecular Mass: 315.3124664
• Monoisotopic Mass: 315.12821453
• SMILES: C(=O)([C@H](CCc1cc(c(cc1)F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-12(13(19)20)7-5-9-4-6-10(16)11(17)8-9/h4,6,8,12H,5,7H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1
• InChIKey: XYJGGWJIBUIBMY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(3,4-difluorophenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoic acid
• Synonyms: (S)-2-TERT-BUTOXYCARBONYLAMINO-4-(3,4-DIFLUORO-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7133462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5137722
• LogD (pH = 7.4): -3.6412562E-4
• Log P: 3.299685
• Molar Refractivity: 75.0231 cm^3
• Polarizability: 28.843021 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%