(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 809559
• Molecular Formular: C16H20F3NO4
• Molecular Mass: 347.3295096
• Monoisotopic Mass: 347.13444279
• SMILES: C(=O)([C@H](CCc1c(cccc1)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)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(13(21)22)9-8-10-6-4-5-7-11(10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m0/s1
• InChIKey: SWWMIAKBHAXMBF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.039322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4203618
• LogD (pH = 7.4): 0.75604415
• Log P: 3.8921297
• Molar Refractivity: 80.564 cm^3
• Polarizability: 30.558342 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%