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

• ChemBase ID: 809547
• Molecular Formular: C26H22F3NO5
• Molecular Mass: 485.4517896
• Monoisotopic Mass: 485.14500747
• SMILES: C(=O)([C@H](CCc1cc(ccc1)OC(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1cccc(c1)OC(F)(F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H22F3NO5/c27-26(28,29)35-17-7-5-6-16(14-17)12-13-23(24(31)32)30-25(33)34-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-11,14,22-23H,12-13,15H2,(H,30,33)(H,31,32)/t23-/m0/s1
• InChIKey: ANDABNUIKOIKGZ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.98338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.051879
• LogD (pH = 7.4): 3.408797
• Log P: 6.577324
• Molar Refractivity: 116.8674 cm^3
• Polarizability: 47.130367 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%