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

• ChemBase ID: 813582
• Molecular Formular: C15H18F3NO4
• Molecular Mass: 333.3029296
• Monoisotopic Mass: 333.11879272
• SMILES: N([C@@H](Cc1c(cccc1)C(F)(F)F)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-6-4-5-7-10(9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
• InChIKey: XKMOOODKNPYTEE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: BOC-2-(TRIFLUOROMETHYL)-L-PHENYLALANINE

Database IDs

• CAS Number: 167993-21-7

CALCULATED PROPERTIES

• Acid pKa: 3.9518304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8917807
• LogD (pH = 7.4): 0.26151368
• Log P: 3.447561
• Molar Refractivity: 75.963 cm^3
• Polarizability: 28.752922 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%