methyl (2S)-4-methyl-2-(trifluoroacetamido)pentanoate

• ChemBase ID: 131921
• Molecular Formular: C9H14F3NO3
• Molecular Mass: 241.2075696
• Monoisotopic Mass: 241.09257797
• SMILES: CC(C)C[C@@H](C(=O)OC)NC(=O)C(F)(F)F
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C(F)(F)F)CC(C)C
• InChI: InChI=1S/C9H14F3NO3/c1-5(2)4-6(7(14)16-3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)/t6-/m0/s1
• InChIKey: UNGWNSXRWVHTFF-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-methyl-2-(trifluoroacetamido)pentanoate
• IUPAC Traditional name: methyl (2S)-4-methyl-2-(trifluoroacetamido)pentanoate
• Synonyms: N-Trifluoroacetyl-L-leucine methyl ester

Database IDs

• CAS Number: 1115-39-5
• MDL Number: MFCD00056340
• PubChem SID: 162226198
• PubChem CID: 14389998

CALCULATED PROPERTIES

• Acid pKa: 5.2402964
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4042991
• LogD (pH = 7.4): 0.85212296
• Log P: 1.7724681
• Molar Refractivity: 49.394 cm^3
• Polarizability: 18.907265 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C