methyl (2R)-4-methylsulfanyl-2-[[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonylamino]butanoate

Systemtic Name: methyl (2R)-4-methylsulfanyl-2-[[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonylamino]butanoate Openeye Name: methyl (2R)-2-[(4-benzylpiperazin-4-ium-1-carbonyl)amino]-4-methylsulfanyl-butanoate CAS Name: (2R)-4-(methylthio)-2-[[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2R)-2-[(4-benzylpiperazin-4-ium-1-carbonyl)amino]-4-methylsulfanylbutanoate Traditional Name: (2R)-2-[(4-benzylpiperazin-4-ium-1-carbonyl)amino]-4-(methylthio)butyric acid methyl ester Formula: C18H28N3O3S+ MolecularWeight: 366.49822

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)N1CC[NH+](CC1)CC2=CC=CC=C2

Isomeric SMILES

COC(=O)[C@@H](CCSC)NC(=O)N1CC[NH+](CC1)CC2=CC=CC=C2

InChI

InChI=1S/C18H27N3O3S/c1-24-17(22)16(8-13-25-2)19-18(23)21-11-9-20(10-12-21)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,23)/p+1/t16-/m1/s1