methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-(3-methylsulfanylpropylcarbamoyl)pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-(3-methylsulfanylpropylcarbamoyl)pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4S,5R)-1,2-dimethyl-4-(3-methylsulfanylpropylcarbamoyl)-5-(o-tolyl)pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[[3-(methylthio)propylamino]-oxomethyl]-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-(3-methylsulfanylpropylcarbamoyl)pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4S,5R)-1,2-dimethyl-4-[3-(methylthio)propylcarbamoyl]-5-(o-tolyl)pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C20H31N2O3S+ MolecularWeight: 379.53674

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2C(CC([NH+]2C)(C)C(=O)OC)C(=O)NCCCSC

Isomeric SMILES

CC1=CC=CC=C1[C@H]2[C@H](C[C@@]([NH+]2C)(C)C(=O)OC)C(=O)NCCCSC

InChI

InChI=1S/C20H30N2O3S/c1-14-9-6-7-10-15(14)17-16(18(23)21-11-8-12-26-5)13-20(2,22(17)3)19(24)25-4/h6-7,9-10,16-17H,8,11-13H2,1-5H3,(H,21,23)/p+1/t16-,17-,20-/m0/s1