ethyl (3S)-1-[(2S)-1-oxidanylidene-1-[(4-pyrrolidin-1-ylsulfonylphenyl)amino]propan-2-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2S)-1-oxidanylidene-1-[(4-pyrrolidin-1-ylsulfonylphenyl)amino]propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1S)-1-methyl-2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2S)-1-oxo-1-[4-(1-pyrrolidinylsulfonyl)anilino]propan-2-yl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1S)-2-keto-1-methyl-2-(4-pyrrolidinosulfonylanilino)ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H32N3O5S+ MolecularWeight: 438.56088

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)C(C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCC3

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)[C@@H](C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCC3

InChI

InChI=1S/C21H31N3O5S/c1-3-29-21(26)17-7-6-12-23(15-17)16(2)20(25)22-18-8-10-19(11-9-18)30(27,28)24-13-4-5-14-24/h8-11,16-17H,3-7,12-15H2,1-2H3,(H,22,25)/p+1/t16-,17-/m0/s1