(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(pentafluorophenyl)butanoic acid

• ChemBase ID: 39355
• Molecular Formular: C15H16F5NO4
• Molecular Mass: 369.283856
• Monoisotopic Mass: 369.0999491
• SMILES: c1(c(c(c(c(c1F)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)F)F)F)F
• Canonical SMILES: OC(=O)C[C@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H16F5NO4/c1-15(2,3)25-14(24)21-6(5-8(22)23)4-7-9(16)11(18)13(20)12(19)10(7)17/h6H,4-5H2,1-3H3,(H,21,24)(H,22,23)/t6-/m0/s1
• InChIKey: BXJBNSOJUYXDRT-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(pentafluorophenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(pentafluorophenyl)butanoic acid
• Synonyms: Boc-(S)-3-amino-4-pentafluoro-phenylbutyric acid

Database IDs

• CAS Number: 270063-42-8
• MDL Number: MFCD01861038
• PubChem SID: 161002662
• PubChem CID: 2761627

CALCULATED PROPERTIES

• Acid pKa: 3.357545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2399317
• LogD (pH = 7.4): -0.045243762
• Log P: 3.3680456
• Molar Refractivity: 75.6956 cm^3
• Polarizability: 28.419237 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false