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

• ChemBase ID: 797489
• Molecular Formular: C15H18F3NO4
• Molecular Mass: 333.3029296
• Monoisotopic Mass: 333.11879272
• SMILES: C(=O)(C[C@@H](Cc1c(cc(c(c1)F)F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](Cc1cc(F)c(cc1F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H18F3NO4/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21)/t9-/m1/s1
• InChIKey: TUAXCHGULMWHIO-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(2,4,5-trifluorophenyl)butanoic acid
• IUPAC Traditional name: (3R)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid
• Synonyms: BOC-(R)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC ACID

Database IDs

• CAS Number: 486460-00-8

CALCULATED PROPERTIES

• Acid pKa: 3.936611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.512214
• LogD (pH = 7.4): -0.11165225
• Log P: 3.0826418
• Molar Refractivity: 75.2628 cm^3
• Polarizability: 28.667494 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%