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

• ChemBase ID: 809942
• Molecular Formular: C26H22F3NO4
• Molecular Mass: 469.4523896
• Monoisotopic Mass: 469.15009285
• SMILES: C(=O)([C@@H](Cc1cc(ccc1)C(F)(F)F)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H22F3NO4/c27-26(28,29)18-7-5-6-16(13-18)12-17(24(31)32)14-30-25(33)34-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-11,13,17,23H,12,14-15H2,(H,30,33)(H,31,32)/t17-/m0/s1
• InChIKey: KVCFKFFRONKFEL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.388271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.570357
• LogD (pH = 7.4): 2.815756
• Log P: 5.712773
• Molar Refractivity: 120.0268 cm^3
• Polarizability: 46.395367 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%