2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxidanylidene-5-phenylsulfanyl-piperazin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxidanylidene-5-phenylsulfanyl-piperazin-1-ium-1-yl]ethanoic acid Openeye Name: 2-(4-tert-butoxycarbonyl-1-methyl-2-oxo-5-phenylsulfanyl-piperazin-1-ium-1-yl)acetic acid CAS Name: 2-[1-methyl-4-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-oxo-5-(phenylthio)-1-piperazin-1-iumyl]acetic acid IUPAC Name: 2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-phenylsulfanylpiperazin-1-ium-1-yl]acetic acid Traditional Name: 2-[4-tert-butoxycarbonyl-2-keto-1-methyl-5-(phenylthio)piperazin-1-ium-1-yl]acetic acid Formula: C18H25N2O5S+ MolecularWeight: 381.4665

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC(=O)[N+](CC1SC2=CC=CC=C2)(C)CC(=O)O

Isomeric SMILES

CC(C)(C)OC(=O)N1CC(=O)[N+](CC1SC2=CC=CC=C2)(C)CC(=O)O

InChI

InChI=1S/C18H24N2O5S/c1-18(2,3)25-17(24)19-10-15(21)20(4,12-16(22)23)11-14(19)26-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3/p+1