(2S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

• ChemBase ID: 809581
• Molecular Formular: C27H21F6NO4
• Molecular Mass: 537.4503592
• Monoisotopic Mass: 537.13747748
• SMILES: C(=O)([C@H](CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H21F6NO4/c28-26(29,30)16-11-15(12-17(13-16)27(31,32)33)9-10-23(24(35)36)34-25(37)38-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11-13,22-23H,9-10,14H2,(H,34,37)(H,35,36)/t23-/m0/s1
• InChIKey: QYXHEJBAOGASNT-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC Traditional name: (2S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (S)-4-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5767496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9841294
• LogD (pH = 7.4): 3.5508702
• Log P: 6.901909
• Molar Refractivity: 125.7445 cm^3
• Polarizability: 47.61805 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%