methyl (2S,4S)-4-(2-ethylbutanoylamino)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4S)-4-(2-ethylbutanoylamino)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4S)-4-(2-ethylbutanoylamino)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4S)-4-[(2-ethyl-1-oxobutyl)amino]-1-[[4-(methylthio)phenyl]methyl]-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4S)-4-(2-ethylbutanoylamino)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4S)-4-(2-ethylbutanoylamino)-1-[4-(methylthio)benzyl]pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C20H31N2O3S+ MolecularWeight: 379.53674

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)C(=O)NC1CC([NH+](C1)CC2=CC=C(C=C2)SC)C(=O)OC

Isomeric SMILES

CCC(CC)C(=O)N[C@H]1C[C@H]([NH+](C1)CC2=CC=C(C=C2)SC)C(=O)OC

InChI

InChI=1S/C20H30N2O3S/c1-5-15(6-2)19(23)21-16-11-18(20(24)25-3)22(13-16)12-14-7-9-17(26-4)10-8-14/h7-10,15-16,18H,5-6,11-13H2,1-4H3,(H,21,23)/p+1/t16-,18-/m0/s1