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

• ChemBase ID: 135867
• Molecular Formular: C11H18F3NO4
• Molecular Mass: 285.2601296
• Monoisotopic Mass: 285.11879272
• SMILES: CC(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](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)/t6?,7-/m0/s1
• InChIKey: PLTXZUYAJDKNFI-MLWJPKLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-5,5,5-trifluoro-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-5,5,5-trifluoro-4-methylpentanoic acid
• Synonyms: 5,5,5-Trifluoro-L-leucine, N-t-Boc derivative

Database IDs

• MDL Number: MFCD09842631
• PubChem SID: 162230138
• PubChem CID: 44828755

CALCULATED PROPERTIES

• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Product Information

• Mol. Weight: mol wt 285.26 by atom % calculation
• Empirical Formula (Hill Notation): C11H18F3NO4

DETAILS

Sigma Aldrich - 602590

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.