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

• ChemBase ID: 809300
• Molecular Formular: C25H20F3NO5
• Molecular Mass: 471.4252096
• Monoisotopic Mass: 471.12935741
• SMILES: C(=O)([C@H](Cc1cc(ccc1)OC(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cccc(c1)OC(F)(F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20F3NO5/c26-25(27,28)34-16-7-5-6-15(12-16)13-22(23(30)31)29-24(32)33-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
• InChIKey: JAUYXFMCEZXVPZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260592-32-2

CALCULATED PROPERTIES

• Acid pKa: 3.916735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5431857
• LogD (pH = 7.4): 2.927888
• Log P: 6.1327553
• Molar Refractivity: 112.2664 cm^3
• Polarizability: 45.302124 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%