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

Systemtic Name: ethyl 4-methylsulfanyl-2-[2-(pyridin-1-ium-3-ylcarbonylamino)ethanoylamino]butanoate Openeye Name: ethyl 4-methylsulfanyl-2-[[2-(pyridin-1-ium-3-carbonylamino)acetyl]amino]butanoate CAS Name: 4-(methylthio)-2-[[1-oxo-2-[[oxo(3-pyridin-1-iumyl)methyl]amino]ethyl]amino]butanoic acid ethyl ester IUPAC Name: ethyl 4-methylsulfanyl-2-[[2-(pyridin-1-ium-3-carbonylamino)acetyl]amino]butanoate Traditional Name: 4-(methylthio)-2-[[2-(pyridin-1-ium-3-carbonylamino)acetyl]amino]butyric acid ethyl ester Formula: C15H22N3O4S+ MolecularWeight: 340.41788

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H21N3O4S/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)/p+1