ethyl 2-acetamido-4-(methylsulfanyl)butanoate

• ChemBase ID: 44658
• Molecular Formular: C9H17NO3S
• Molecular Mass: 219.30118
• Monoisotopic Mass: 219.09291441
• SMILES: C(=O)(C(NC(=O)C)CCSC)OCC
• Canonical SMILES: CSCCC(C(=O)OCC)NC(=O)C
• InChI: InChI=1S/C9H17NO3S/c1-4-13-9(12)8(5-6-14-3)10-7(2)11/h8H,4-6H2,1-3H3,(H,10,11)
• InChIKey: HWRSILOQIXCGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetamido-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: ethyl 2-acetamido-4-(methylsulfanyl)butanoate
• Synonyms: Ethyl 2-(acetylamino)-4-(methylsulfanyl)butanoate; Ethyl 2-(acetylamino)-4-(methylthio)butanoate

Database IDs

• CAS Number: 33280-93-2
• MDL Number: MFCD05663833
• PubChem SID: 162049421
• PubChem CID: 589301

CALCULATED PROPERTIES

• Acid pKa: 12.654149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39426556
• LogD (pH = 7.4): 0.39426354
• Log P: 0.39426568
• Molar Refractivity: 56.5475 cm^3
• Polarizability: 22.38169 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%