(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4,5-trifluorophenyl)propanoic acid

• ChemBase ID: 38945
• Molecular Formular: C14H16F3NO4
• Molecular Mass: 319.2763496
• Monoisotopic Mass: 319.10314266
• SMILES: c1(c(cc(cc1F)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)F)F
• Canonical SMILES: OC(=O)[C@H](Cc1cc(F)c(c(c1)F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H16F3NO4/c1-14(2,3)22-13(21)18-10(12(19)20)6-7-4-8(15)11(17)9(16)5-7/h4-5,10H,6H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
• InChIKey: CWPLICWOIFEQMR-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4,5-trifluorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3,4,5-trifluorophenyl)propanoic acid
• Synonyms: 3,4,5-Trifluoro-D-phenylalanine, N-BOC protected; Boc-3,4,5-trifluoro-L-phenylalanine; (S)-2-((tert-Butoxycarbonyl)amino)-3-(3,4,5-trifluorophenyl)propanoic acid

Database IDs

• CAS Number: 205445-54-1; 205445-55-2
• MDL Number: MFCD00797559; MFCD00797558
• PubChem SID: 161002252
• PubChem CID: 7021059

CALCULATED PROPERTIES

• Acid pKa: 3.374825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8861905
• LogD (pH = 7.4): -0.41133928
• Log P: 2.9978182
• Molar Refractivity: 70.6385 cm^3
• Polarizability: 26.864815 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%