(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[2-(trifluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 809294
• Molecular Formular: C25H20F3NO5
• Molecular Mass: 471.4252096
• Monoisotopic Mass: 471.12935741
• SMILES: C(=O)([C@H](Cc1c(cccc1)OC(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1OC(F)(F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20F3NO5/c26-25(27,28)34-22-12-6-1-7-15(22)13-21(23(30)31)29-24(32)33-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20-21H,13-14H2,(H,29,32)(H,30,31)/t21-/m0/s1
• InChIKey: JTGVQWHISNNDDT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.917423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.543849
• LogD (pH = 7.4): 2.92825
• Log P: 6.1327553
• Molar Refractivity: 112.2664 cm^3
• Polarizability: 45.30225 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%