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

• ChemBase ID: 38524
• Molecular Formular: C10H16F3NO4
• Molecular Mass: 271.2335496
• Monoisotopic Mass: 271.10314266
• SMILES: C(C(C)C(F)(F)F)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(C(F)(F)F)C)C(=O)O
• InChI: InChI=1S/C10H16F3NO4/c1-5(10(11,12)13)6(7(15)16)14-8(17)18-9(2,3)4/h5-6H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: URADCGNNXPUQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4,4,4-trifluoro-3-methylbutanoic acid
• Synonyms: Boc-4,4,4-trifluoro-DL-valine

Database IDs

• CAS Number: 409333-54-6
• MDL Number: MFCD02682485
• PubChem SID: 161001831
• PubChem CID: 11231050

CALCULATED PROPERTIES

• Acid pKa: 3.8835828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35148522
• LogD (pH = 7.4): -1.2774972
• Log P: 1.9737009
• Molar Refractivity: 55.1468 cm^3
• Polarizability: 21.264326 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false