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

• ChemBase ID: 809130
• Molecular Formular: C15H15F6NO4
• Molecular Mass: 387.2743192
• Monoisotopic Mass: 387.09052729
• SMILES: [C@H](C(=O)O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H15F6NO4/c1-13(2,3)26-12(25)22-10(11(23)24)7-4-8(14(16,17)18)6-9(5-7)15(19,20)21/h4-6,10H,1-3H3,(H,22,25)(H,23,24)/t10-/m1/s1
• InChIKey: PUNREVXVOXJACW-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.1556864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7179387
• LogD (pH = 7.4): 0.58357584
• Log P: 4.0367484
• Molar Refractivity: 77.1817 cm^3
• Polarizability: 28.505386 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%