(2S)-3-(2,5-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 809323
• Molecular Formular: C24H19F2NO4
• Molecular Mass: 423.4087664
• Monoisotopic Mass: 423.12821453
• SMILES: C(=O)([C@H](Cc1c(ccc(c1)F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cc(F)ccc1F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19F2NO4/c25-15-9-10-21(26)14(11-15)12-22(23(28)29)27-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m0/s1
• InChIKey: VLGUITFILRLIFL-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(2,5-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-3-(2,5-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-3-(2,5-DIFLUORO-PHENYL)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7133634
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2011514
• LogD (pH = 7.4): 1.687006
• Log P: 4.987047
• Molar Refractivity: 109.6289 cm^3
• Polarizability: 42.922607 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%