ethyl 1-(2-azanylpropanoyl)-1-(2-phenylsulfanylpyridin-3-yl)carbonyl-pyrrolidin-1-ium-2-carboxylate

Systemtic Name: ethyl 1-(2-azanylpropanoyl)-1-(2-phenylsulfanylpyridin-3-yl)carbonyl-pyrrolidin-1-ium-2-carboxylate Openeye Name: ethyl 1-(2-aminopropanoyl)-1-(2-phenylsulfanylpyridine-3-carbonyl)pyrrolidin-1-ium-2-carboxylate CAS Name: 1-(2-amino-1-oxopropyl)-1-[oxo-[2-(phenylthio)-3-pyridinyl]methyl]-2-pyrrolidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-(2-aminopropanoyl)-1-(2-phenylsulfanylpyridine-3-carbonyl)pyrrolidin-1-ium-2-carboxylate Traditional Name: 1-alanyl-1-[2-(phenylthio)nicotinoyl]pyrrolidin-1-ium-2-carboxylic acid ethyl ester Formula: C22H26N3O4S+ MolecularWeight: 428.52454

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[N+]1(C(=O)C2=C(N=CC=C2)SC3=CC=CC=C3)C(=O)C(C)N

Isomeric SMILES

CCOC(=O)C1CCC[N+]1(C(=O)C2=C(N=CC=C2)SC3=CC=CC=C3)C(=O)C(C)N

InChI

InChI=1S/C22H26N3O4S/c1-3-29-22(28)18-12-8-14-25(18,20(26)15(2)23)21(27)17-11-7-13-24-19(17)30-16-9-5-4-6-10-16/h4-7,9-11,13,15,18H,3,8,12,14,23H2,1-2H3/q+1