methyl (2S)-4-(methylsulfanyl)-2-(trifluoroacetamido)butanoate

• ChemBase ID: 133487
• Molecular Formular: C8H12F3NO3S
• Molecular Mass: 259.2459896
• Monoisotopic Mass: 259.04899891
• SMILES: COC(=O)[C@H](CCSC)NC(=O)C(F)(F)F
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C(F)(F)F)CCSC
• InChI: InChI=1S/C8H12F3NO3S/c1-15-6(13)5(3-4-16-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1
• InChIKey: GRAAOQUKOGOXJR-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-(trifluoroacetamido)butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-(trifluoroacetamido)butanoate
• Synonyms: N-Trifluoroacetyl-L-methionine methyl ester

Database IDs

• CAS Number: 1830-73-5
• MDL Number: MFCD00070028
• PubChem SID: 162227764; 24900187
• PubChem CID: 11529009

CALCULATED PROPERTIES

• Acid pKa: 5.1662383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7660671
• LogD (pH = 7.4): 0.24599512
• Log P: 1.1697863
• Molar Refractivity: 52.8091 cm^3
• Polarizability: 20.154284 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ~98% (TLC)