methyl (2S)-4-methylsulfanyl-2-[[1-(2-piperidin-1-ium-1-ylethyl)-1,2,3-triazol-4-yl]carbonylamino]butanoate

Systemtic Name: methyl (2S)-4-methylsulfanyl-2-[[1-(2-piperidin-1-ium-1-ylethyl)-1,2,3-triazol-4-yl]carbonylamino]butanoate Openeye Name: methyl (2S)-4-methylsulfanyl-2-[[1-(2-piperidin-1-ium-1-ylethyl)triazole-4-carbonyl]amino]butanoate CAS Name: (2S)-4-(methylthio)-2-[[oxo-[1-[2-(1-piperidin-1-iumyl)ethyl]-4-triazolyl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2S)-4-methylsulfanyl-2-[[1-(2-piperidin-1-ium-1-ylethyl)triazole-4-carbonyl]amino]butanoate Traditional Name: (2S)-4-(methylthio)-2-[[1-(2-piperidin-1-ium-1-ylethyl)triazole-4-carbonyl]amino]butyric acid methyl ester Formula: C16H28N5O3S+ MolecularWeight: 370.49022

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=CN(N=N1)CC[NH+]2CCCCC2

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)C1=CN(N=N1)CC[NH+]2CCCCC2

InChI

InChI=1S/C16H27N5O3S/c1-24-16(23)13(6-11-25-2)17-15(22)14-12-21(19-18-14)10-9-20-7-4-3-5-8-20/h12-13H,3-11H2,1-2H3,(H,17,22)/p+1/t13-/m0/s1