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

• ChemBase ID: 809133
• Molecular Formular: C25H17F6NO4
• Molecular Mass: 509.3971992
• Monoisotopic Mass: 509.10617735
• SMILES: [C@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(N[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H17F6NO4/c26-24(27,28)14-9-13(10-15(11-14)25(29,30)31)21(22(33)34)32-23(35)36-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20-21H,12H2,(H,32,35)(H,33,34)/t21-/m0/s1
• InChIKey: STCVWRCDPBHVHZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.3564641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.039534
• LogD (pH = 7.4): 2.7550724
• Log P: 6.168679
• Molar Refractivity: 116.3885 cm^3
• Polarizability: 43.99229 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%