(3R)-3-(2,4-difluorophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 811397
• Molecular Formular: C24H19F2NO4
• Molecular Mass: 423.4087664
• Monoisotopic Mass: 423.12821453
• SMILES: C(=O)(C[C@@H](NC(=O)OCC1c2ccccc2c2ccccc12)c1c(cc(cc1)F)F)O
• Canonical SMILES: OC(=O)C[C@H](c1ccc(cc1F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19F2NO4/c25-14-9-10-19(21(26)11-14)22(12-23(28)29)27-24(30)31-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-11,20,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m1/s1
• InChIKey: UVHHNZNGSXECJN-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(2,4-difluorophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (3R)-3-(2,4-difluorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (R)-3-(2,4-DIFLUORO-PHENYL)-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0203395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2932456
• LogD (pH = 7.4): 1.635921
• Log P: 4.78321
• Molar Refractivity: 109.4982 cm^3
• Polarizability: 42.919743 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%