(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-[3-(trifluoromethoxy)phenyl]butanoic acid

• ChemBase ID: 809544
• Molecular Formular: C16H20F3NO5
• Molecular Mass: 363.3289096
• Monoisotopic Mass: 363.12935741
• SMILES: C(=O)([C@@H](CCc1cc(ccc1)OC(F)(F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H20F3NO5/c1-15(2,3)25-14(23)20-12(13(21)22)8-7-10-5-4-6-11(9-10)24-16(17,18)19/h4-6,9,12H,7-8H2,1-3H3,(H,20,23)(H,21,22)/t12-/m1/s1
• InChIKey: AFESZHHCXIMORT-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-[3-(trifluoromethoxy)phenyl]butanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-[3-(trifluoromethoxy)phenyl]butanoic acid
• Synonyms: (R)-2-TERT-BUTOXYCARBONYLAMINO-4-(3-TRIFLUOROMETHOXY-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9183605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8573895
• LogD (pH = 7.4): 1.2413807
• Log P: 4.4453926
• Molar Refractivity: 77.6606 cm^3
• Polarizability: 31.334602 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%