(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2,5-difluorophenyl)methyl]propanoic acid

• ChemBase ID: 809975
• Molecular Formular: C15H19F2NO4
• Molecular Mass: 315.3124664
• Monoisotopic Mass: 315.12821453
• SMILES: C(=O)([C@@H](Cc1c(ccc(c1)F)F)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@@H](Cc1cc(F)ccc1F)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-8-10(13(19)20)6-9-7-11(16)4-5-12(9)17/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
• InChIKey: MNXMEUCWFCMFBW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2,5-difluorophenyl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-[(2,5-difluorophenyl)methyl]propanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(2,5-DIFLUORO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.1159334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5898517
• LogD (pH = 7.4): -0.10045824
• Log P: 2.9883974
• Molar Refractivity: 75.2791 cm^3
• Polarizability: 28.845224 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%