(2S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-{[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 809579
• Molecular Formular: C17H19F6NO4
• Molecular Mass: 415.3274792
• Monoisotopic Mass: 415.12182741
• SMILES: C(=O)([C@H](CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H19F6NO4/c1-15(2,3)28-14(27)24-12(13(25)26)5-4-9-6-10(16(18,19)20)8-11(7-9)17(21,22)23/h6-8,12H,4-5H2,1-3H3,(H,24,27)(H,25,26)/t12-/m0/s1
• InChIKey: CURKDWGJDWOQBF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: (S)-4-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-2-TERT-BUTOXYCARBONYLAMINO-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4248064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7061434
• LogD (pH = 7.4): 1.3734013
• Log P: 4.769978
• Molar Refractivity: 86.5377 cm^3
• Polarizability: 32.051754 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%