methyl (2R)-2-[[(2S)-1-(phenylsulfonyl)-4-piperidin-1-ium-4-ylcarbonyl-piperazin-2-yl]carbonylamino]propanoate

Systemtic Name: methyl (2R)-2-[[(2S)-1-(phenylsulfonyl)-4-piperidin-1-ium-4-ylcarbonyl-piperazin-2-yl]carbonylamino]propanoate Openeye Name: methyl (2R)-2-[[(2S)-1-(benzenesulfonyl)-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carbonyl]amino]propanoate CAS Name: (2R)-2-[[[(2S)-1-(benzenesulfonyl)-4-[oxo(4-piperidin-1-iumyl)methyl]-2-piperazinyl]-oxomethyl]amino]propanoic acid methyl ester IUPAC Name: methyl (2R)-2-[[(2S)-1-(benzenesulfonyl)-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carbonyl]amino]propanoate Traditional Name: (2R)-2-[[(2S)-1-besyl-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carbonyl]amino]propionic acid methyl ester Formula: C21H31N4O6S+ MolecularWeight: 467.55904

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OC)NC(=O)C1CN(CCN1S(=O)(=O)C2=CC=CC=C2)C(=O)C3CC[NH2+]CC3

Isomeric SMILES

C[C@H](C(=O)OC)NC(=O)[C@@H]1CN(CCN1S(=O)(=O)C2=CC=CC=C2)C(=O)C3CC[NH2+]CC3

InChI

InChI=1S/C21H30N4O6S/c1-15(21(28)31-2)23-19(26)18-14-24(20(27)16-8-10-22-11-9-16)12-13-25(18)32(29,30)17-6-4-3-5-7-17/h3-7,15-16,18,22H,8-14H2,1-2H3,(H,23,26)/p+1/t15-,18+/m1/s1