(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 812545
• Molecular Formular: C25H20F3NO4
• Molecular Mass: 455.4258096
• Monoisotopic Mass: 455.13444279
• SMILES: C(=O)(C[C@@H](c1ccc(cc1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)22(13-23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
• InChIKey: CUOIPSCYWJDJNE-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: FMOC-(S)-3-AMINO-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 507472-21-1

CALCULATED PROPERTIES

• Acid pKa: 4.34402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.192195
• LogD (pH = 7.4): 2.4451413
• Log P: 5.375654
• Molar Refractivity: 115.0391 cm^3
• Polarizability: 44.562122 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%