ethyl 4-methylsulfanyl-2-[2-(pyridin-1-ium-3-ylcarbonylamino)ethanoylamino]butanoate chloride

Systemtic Name: ethyl 4-methylsulfanyl-2-[2-(pyridin-1-ium-3-ylcarbonylamino)ethanoylamino]butanoate chloride Openeye Name: ethyl 4-methylsulfanyl-2-[[2-(pyridin-1-ium-3-carbonylamino)acetyl]amino]butanoate chloride CAS Name: 4-(methylthio)-2-[[1-oxo-2-[[oxo(3-pyridin-1-iumyl)methyl]amino]ethyl]amino]butanoic acid ethyl ester chloride IUPAC Name: ethyl 4-methylsulfanyl-2-[[2-(pyridin-1-ium-3-carbonylamino)acetyl]amino]butanoate chloride Traditional Name: 4-(methylthio)-2-[[2-(pyridin-1-ium-3-carbonylamino)acetyl]amino]butyric acid ethyl ester chloride Formula: C15H22ClN3O4S MolecularWeight: 375.87088

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCSC)NC(=O)CNC(=O)C1=C[NH+]=CC=C1.[Cl-]

Isomeric SMILES

CCOC(=O)C(CCSC)NC(=O)CNC(=O)C1=C[NH+]=CC=C1.[Cl-]

InChI

InChI=1S/C15H21N3O4S.ClH/c1-3-22-15(21)12(6-8-23-2)18-13(19)10-17-14(20)11-5-4-7-16-9-11;/h4-5,7,9,12H,3,6,8,10H2,1-2H3,(H,17,20)(H,18,19);1H