methyl 2-acetamido-4-(methylsulfanyl)butanoate

• ChemBase ID: 159354
• Molecular Formular: C8H15NO3S
• Molecular Mass: 205.2746
• Monoisotopic Mass: 205.07726435
• SMILES: CSCCC(C(=O)OC)NC(=O)C
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)C
• InChI: InChI=1S/C8H15NO3S/c1-6(10)9-7(4-5-13-3)8(11)12-2/h7H,4-5H2,1-3H3,(H,9,10)
• InChIKey: YVMKSJIMTATAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-acetamido-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-acetamido-4-(methylsulfanyl)butanoate
• Synonyms: N-Acetyl-DL-methionine Methyl Ester; N-Acetyl Methionine Methyl Ester

Database IDs

• CAS Number: 7451-74-3
• PubChem SID: 162253489
• PubChem CID: 537216

CALCULATED PROPERTIES

• Acid pKa: 12.577745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.037457597
• LogD (pH = 7.4): 0.037455168
• Log P: 0.037457723
• Molar Refractivity: 51.7989 cm^3
• Polarizability: 20.552011 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Soild

REFERENCES

• Furutani, T., et al.: Biotechnol. Lett., 21, 1101 (1999)