ethyl 2-[2-(benzoylsulfanyl)(3,3,3-2H3)propanamido]acetate

• ChemBase ID: 160964
• Molecular Formular: C14H17NO4S
• Molecular Mass: 295.35408
• Monoisotopic Mass: 295.08782903
• SMILES: C(C(=O)NCC(=O)OCC)(SC(=O)c1ccccc1)C
• Canonical SMILES: CCOC(=O)CNC(=O)C(SC(=O)c1ccccc1)C
• InChI: InChI=1S/C14H17NO4S/c1-3-19-12(16)9-15-13(17)10(2)20-14(18)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,17)
• InChIKey: ZBVZLHQTQDZZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(benzoylsulfanyl)(3,3,3-^2H₃)propanamido]acetate
• IUPAC Traditional name: ethyl 2-[2-(benzoylsulfanyl)(3,3,3-^2H₃)propanamido]acetate
• Synonyms: N-[2-(Benzoylthio)-1-oxopropyl]glycine-d3 Ethyl Ester; N-(2-Benzoylmercaptopropionyl)glycine-d3 Ethyl Ester

Database IDs

• PubChem SID: 162255099
• PubChem CID: 45038210

CALCULATED PROPERTIES

• Acid pKa: 12.134915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8641846
• LogD (pH = 7.4): 1.8641776
• Log P: 1.8641847
• Molar Refractivity: 77.4263 cm^3
• Polarizability: 30.219603 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol,
• Apperance: Light-Yellow Oil