methyl 4-[[(2-azanyl-4-methylsulfanyl-butanoyl)-(pyridin-3-ylmethyl)amino]methyl]benzoate

Systemtic Name: methyl 4-[[(2-azanyl-4-methylsulfanyl-butanoyl)-(pyridin-3-ylmethyl)amino]methyl]benzoate Openeye Name: methyl 4-[[(2-amino-4-methylsulfanyl-butanoyl)-(3-pyridylmethyl)amino]methyl]benzoate CAS Name: 4-[[[2-amino-4-(methylthio)-1-oxobutyl]-(3-pyridinylmethyl)amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(2-amino-4-methylsulfanylbutanoyl)-(pyridin-3-ylmethyl)amino]methyl]benzoate Traditional Name: 4-[[[2-amino-4-(methylthio)butanoyl]-(3-pyridylmethyl)amino]methyl]benzoic acid methyl ester Formula: C20H25N3O3S MolecularWeight: 387.4958

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN(CC2=CN=CC=C2)C(=O)C(CCSC)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN(CC2=CN=CC=C2)C(=O)C(CCSC)N

InChI

InChI=1S/C20H25N3O3S/c1-26-20(25)17-7-5-15(6-8-17)13-23(14-16-4-3-10-22-12-16)19(24)18(21)9-11-27-2/h3-8,10,12,18H,9,11,13-14,21H2,1-2H3