(2S)-2-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

• ChemBase ID: 98261
• Molecular Formular: C10H13F6NO4
• Molecular Mass: 325.2049392
• Monoisotopic Mass: 325.07487722
• SMILES: FC(F)(C([C@@H](C(=O)O)NC(=O)OC(C)(C)C)C(F)(F)F)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(C(F)(F)F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H13F6NO4/c1-8(2,3)21-7(20)17-4(6(18)19)5(9(11,12)13)10(14,15)16/h4-5H,1-3H3,(H,17,20)(H,18,19)/t4-/m0/s1
• InChIKey: ADHFSDGXBRYNQG-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
• Synonyms: (L)-2-Amino-3-(trifluoromethyl)-4,4,4-trifluorobutanoic acid, N-BOC protected; (L)-4,4,4,4',4',4'-Hexafluorovaline, N-BOC proctected

Database IDs

• MDL Number: MFCD08532475
• PubChem SID: 162084711
• PubChem CID: 26599218

CALCULATED PROPERTIES

• Acid pKa: 3.1718092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.04507922
• LogD (pH = 7.4): -1.1489067
• Log P: 2.3522177
• Molar Refractivity: 56.0793 cm^3
• Polarizability: 21.23289 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant