(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 809116
• Molecular Formular: C14H16F3NO4
• Molecular Mass: 319.2763496
• Monoisotopic Mass: 319.10314266
• SMILES: [C@@H](C(=O)O)(c1c(cccc1)C(F)(F)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-6-4-5-7-9(8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
• InChIKey: DHJLBUSFXBGSRT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.7697542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4274869
• LogD (pH = 7.4): -0.11712228
• Log P: 3.1588998
• Molar Refractivity: 71.208 cm^3
• Polarizability: 26.948387 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%