methyl (2S)-2-[[3-chloranyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamoylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[3-chloranyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamoylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[3-chloro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamoylamino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[3-chloro-4-(4-methyl-1-piperazin-4-iumyl)anilino]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[3-chloro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamoylamino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[3-chloro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamoylamino]-4-(methylthio)butyric acid methyl ester Formula: C18H28ClN4O3S+ MolecularWeight: 415.95792

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)NC(=O)NC(CCSC)C(=O)OC)Cl

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)NC(=O)N[C@@H](CCSC)C(=O)OC)Cl

InChI

InChI=1S/C18H27ClN4O3S/c1-22-7-9-23(10-8-22)16-5-4-13(12-14(16)19)20-18(25)21-15(6-11-27-3)17(24)26-2/h4-5,12,15H,6-11H2,1-3H3,(H2,20,21,25)/p+1/t15-/m0/s1