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

• ChemBase ID: 809310
• Molecular Formular: C26H19F6NO4
• Molecular Mass: 523.4237792
• Monoisotopic Mass: 523.12182741
• SMILES: C(=O)([C@@H](Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H19F6NO4/c27-25(28,29)15-9-14(10-16(12-15)26(30,31)32)11-22(23(34)35)33-24(36)37-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,21-22H,11,13H2,(H,33,36)(H,34,35)/t22-/m1/s1
• InChIKey: WQVLWQFLFKGAKH-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.5068483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4722505
• LogD (pH = 7.4): 3.0839753
• Log P: 6.4573402
• Molar Refractivity: 121.1435 cm^3
• Polarizability: 45.805706 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%