methyl (2R)-4-methyl-2-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]carbonylamino]pentanoate

Systemtic Name: methyl (2R)-4-methyl-2-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]carbonylamino]pentanoate Openeye Name: methyl (2R)-4-methyl-2-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]pentanoate CAS Name: (2R)-4-methyl-2-[[[1-[[4-(methylthio)phenyl]methyl]-4-piperidin-1-iumyl]-oxomethyl]amino]pentanoic acid methyl ester IUPAC Name: methyl (2R)-4-methyl-2-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]pentanoate Traditional Name: (2R)-4-methyl-2-[[1-[4-(methylthio)benzyl]piperidin-1-ium-4-carbonyl]amino]valeric acid methyl ester Formula: C21H33N2O3S+ MolecularWeight: 393.56332

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)OC)NC(=O)C1CC[NH+](CC1)CC2=CC=C(C=C2)SC

Isomeric SMILES

CC(C)C[C@H](C(=O)OC)NC(=O)C1CC[NH+](CC1)CC2=CC=C(C=C2)SC

InChI

InChI=1S/C21H32N2O3S/c1-15(2)13-19(21(25)26-3)22-20(24)17-9-11-23(12-10-17)14-16-5-7-18(27-4)8-6-16/h5-8,15,17,19H,9-14H2,1-4H3,(H,22,24)/p+1/t19-/m1/s1