(3R)-3-[3,5-bis(trifluoromethyl)phenyl]-3-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 811401
• Molecular Formular: C16H17F6NO4
• Molecular Mass: 401.3008992
• Monoisotopic Mass: 401.10617735
• SMILES: C(=O)(C[C@@H](NC(=O)OC(C)(C)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
• Canonical SMILES: OC(=O)C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H17F6NO4/c1-14(2,3)27-13(26)23-11(7-12(24)25)8-4-9(15(17,18)19)6-10(5-8)16(20,21)22/h4-6,11H,7H2,1-3H3,(H,23,26)(H,24,25)/t11-/m1/s1
• InChIKey: YXQNULKDRGZNRH-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[3,5-bis(trifluoromethyl)phenyl]-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (3R)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: (R)-3-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-3-TERT-BUTOXYCARBONYLAMINO-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7739482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.39421
• LogD (pH = 7.4): 0.847357
• Log P: 4.1215715
• Molar Refractivity: 81.806 cm^3
• Polarizability: 30.275026 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%