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

• ChemBase ID: 809297
• Molecular Formular: C15H18F3NO5
• Molecular Mass: 349.3023296
• Monoisotopic Mass: 349.11370734
• SMILES: C(=O)([C@@H](Cc1cc(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)Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H18F3NO5/c1-14(2,3)24-13(22)19-11(12(20)21)8-9-5-4-6-10(7-9)23-15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1
• InChIKey: RMRFZVYLKTUKNA-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1213920-25-2

CALCULATED PROPERTIES

• Acid pKa: 3.830563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3281417
• LogD (pH = 7.4): 0.75273967
• Log P: 4.000824
• Molar Refractivity: 73.0596 cm^3
• Polarizability: 29.533537 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%