2-{[(tert-butoxy)carbonyl]amino}-5,5,5-trifluoro-4-methylpentanoic acid

• ChemBase ID: 38529
• Molecular Formular: C11H18F3NO4
• Molecular Mass: 285.2601296
• Monoisotopic Mass: 285.11879272
• SMILES: C(C(C(=O)O)NC(=O)OC(C)(C)C)C(C)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC(C(F)(F)F)C
• InChI: InChI=1S/C11H18F3NO4/c1-6(11(12,13)14)5-7(8(16)17)15-9(18)19-10(2,3)4/h6-7H,5H2,1-4H3,(H,15,18)(H,16,17)
• InChIKey: PLTXZUYAJDKNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-5,5,5-trifluoro-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-5,5,5-trifluoro-4-methylpentanoic acid
• Synonyms: Boc-5,5,5-trifluoro-DL-leucine; 2-tert-Butoxycarbonylamino-5,5,5-trifluoro-4-methyl-pentanoic acid

Database IDs

• CAS Number: 409333-67-1
• MDL Number: MFCD02682483
• PubChem SID: 161001836
• PubChem CID: 21902135

CALCULATED PROPERTIES

• Acid pKa: 3.996326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9317811
• LogD (pH = 7.4): -0.7163856
• Log P: 2.4447906
• Molar Refractivity: 59.9018 cm^3
• Polarizability: 23.045101 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

Product Information

• Purity: 96%