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

• ChemBase ID: 809538
• Molecular Formular: C16H20F3NO5
• Molecular Mass: 363.3289096
• Monoisotopic Mass: 363.12935741
• SMILES: C(=O)([C@H](CCc1c(cccc1)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)CCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H20F3NO5/c1-15(2,3)25-14(23)20-11(13(21)22)9-8-10-6-4-5-7-12(10)24-16(17,18)19/h4-7,11H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t11-/m0/s1
• InChIKey: DPTMEEXCMBNXLE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.9191763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8581753
• LogD (pH = 7.4): 1.2418109
• Log P: 4.4453926
• Molar Refractivity: 77.6606 cm^3
• Polarizability: 31.334711 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%