(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 809308
• Molecular Formular: C16H17F6NO4
• Molecular Mass: 401.3008992
• Monoisotopic Mass: 401.10617735
• SMILES: C(=O)([C@@H](Cc1cc(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)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H17F6NO4/c1-14(2,3)27-13(26)23-11(12(24)25)6-8-4-9(15(17,18)19)7-10(5-8)16(20,21)22/h4-5,7,11H,6H2,1-3H3,(H,23,26)(H,24,25)/t11-/m1/s1
• InChIKey: LMMRWUKBBWHZMM-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: (2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-3-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.3335416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1744301
• LogD (pH = 7.4): 0.9065364
• Log P: 4.3254094
• Molar Refractivity: 81.9367 cm^3
• Polarizability: 30.277119 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%