methyl (2S)-4-methylsulfanyl-2-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamoylamino]butanoate

Systemtic Name: methyl (2S)-4-methylsulfanyl-2-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamoylamino]butanoate Openeye Name: methyl (2S)-2-[(1-benzylpiperidin-1-ium-4-yl)carbamoylamino]-4-methylsulfanyl-butanoate CAS Name: (2S)-4-(methylthio)-2-[[oxo-[[1-(phenylmethyl)-4-piperidin-1-iumyl]amino]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[(1-benzylpiperidin-1-ium-4-yl)carbamoylamino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[(1-benzylpiperidin-1-ium-4-yl)carbamoylamino]-4-(methylthio)butyric acid methyl ester Formula: C19H30N3O3S+ MolecularWeight: 380.5248

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)NC1CC[NH+](CC1)CC2=CC=CC=C2

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)NC1CC[NH+](CC1)CC2=CC=CC=C2

InChI

InChI=1S/C19H29N3O3S/c1-25-18(23)17(10-13-26-2)21-19(24)20-16-8-11-22(12-9-16)14-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H2,20,21,24)/p+1/t17-/m0/s1