(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[2-(trifluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 809292
• Molecular Formular: C15H18F3NO5
• Molecular Mass: 349.3023296
• Monoisotopic Mass: 349.11370734
• SMILES: C(=O)([C@H](Cc1c(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)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H18F3NO5/c1-14(2,3)24-13(22)19-10(12(20)21)8-9-6-4-5-7-11(9)23-15(16,17)18/h4-7,10H,8H2,1-3H3,(H,19,22)(H,20,21)/t10-/m0/s1
• InChIKey: XXUYHGNJHWOXLL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[2-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid
• Synonyms: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-3-[2-(TRIFLUOROMETHOXY)PHENYL]PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8314528
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3290005
• LogD (pH = 7.4): 0.75316405
• Log P: 4.000824
• Molar Refractivity: 73.0596 cm^3
• Polarizability: 29.533655 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%