(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

• ChemBase ID: 98263
• Molecular Formular: C20H15F6NO4
• Molecular Mass: 447.3278192
• Monoisotopic Mass: 447.09052729
• SMILES: O=C(O)[C@@H](NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(N[C@@H](C(C(F)(F)F)C(F)(F)F)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H15F6NO4/c21-19(22,23)16(20(24,25)26)15(17(28)29)27-18(30)31-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14-16H,9H2,(H,27,30)(H,28,29)/t15-/m0/s1
• InChIKey: FXSAOUGHTCAKTA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
• Synonyms: 2-Amino-3-(trifluoromethyl)-4,4,4-trifluorobutanoic acid, N-FMOC protected; (L)-4,4,4,4',4',4'-Hexafluorovaline, N-FMOC protected

Database IDs

• MDL Number: MFCD08532476
• PubChem SID: 162084713
• PubChem CID: 26985907

CALCULATED PROPERTIES

• Acid pKa: 3.4130301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5867765
• LogD (pH = 7.4): 1.2194937
• Log P: 4.663888
• Molar Refractivity: 95.2861 cm^3
• Polarizability: 36.47233 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true