(2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-{[4-(trifluoromethoxy)phenyl]methyl}propanoic acid

• ChemBase ID: 809928
• Molecular Formular: C26H22F3NO5
• Molecular Mass: 485.4517896
• Monoisotopic Mass: 485.14500747
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)OC(F)(F)F)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C26H22F3NO5/c27-26(28,29)35-18-11-9-16(10-12-18)13-17(24(31)32)14-30-25(33)34-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23H,13-15H2,(H,30,33)(H,31,32)/t17-/m0/s1
• InChIKey: OOQRIFSDISEOTG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-{[4-(trifluoromethoxy)phenyl]methyl}propanoic acid
• IUPAC Traditional name: (2S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-{[4-(trifluoromethoxy)phenyl]methyl}propanoic acid
• Synonyms: (S)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-3-(4-TRIFLUOROMETHOXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.2837734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.0262895
• LogD (pH = 7.4): 3.2912884
• Log P: 6.266036
• Molar Refractivity: 117.1234 cm^3
• Polarizability: 47.130245 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%