(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[4-(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 38630
• Molecular Formular: C26H22F3NO4
• Molecular Mass: 469.4523896
• Monoisotopic Mass: 469.15009285
• SMILES: c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(F)(F)F
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H22F3NO4/c27-26(28,29)17-11-9-16(10-12-17)13-18(14-24(31)32)30-25(33)34-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,30,33)(H,31,32)/t18-/m0/s1
• InChIKey: LHOASNXTOYNEHC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[4-(trifluoromethyl)phenyl]butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[4-(trifluoromethyl)phenyl]butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(4-trifluoromethylphenyl)-butyric acid

Database IDs

• CAS Number: 270065-81-1
• MDL Number: MFCD01861071
• PubChem SID: 161001937
• PubChem CID: 2761668

CALCULATED PROPERTIES

• Acid pKa: 4.4368086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5665927
• LogD (pH = 7.4): 2.8049579
• Log P: 5.664315
• Molar Refractivity: 119.7941 cm^3
• Polarizability: 46.395267 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false