S-(3,4-dimethoxyphenyl) 2-[(2-azanyl-3-pyridin-4-yl-propanoyl)amino]-4-methylsulfanyl-butanethioate

Systemtic Name: S-(3,4-dimethoxyphenyl) 2-[(2-azanyl-3-pyridin-4-yl-propanoyl)amino]-4-methylsulfanyl-butanethioate Openeye Name: S-(3,4-dimethoxyphenyl) 2-[[2-amino-3-(4-pyridyl)propanoyl]amino]-4-methylsulfanyl-butanethioate CAS Name: 2-[(2-amino-1-oxo-3-pyridin-4-ylpropyl)amino]-4-(methylthio)butanethioic acid S-(3,4-dimethoxyphenyl) ester IUPAC Name: S-(3,4-dimethoxyphenyl) 2-[(2-amino-3-pyridin-4-ylpropanoyl)amino]-4-methylsulfanylbutanethioate Traditional Name: 2-[[2-amino-3-(4-pyridyl)propanoyl]amino]-4-(methylthio)butanethioic acid S-(3,4-dimethoxyphenyl) ester Formula: C21H27N3O4S2 MolecularWeight: 449.58678

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)SC(=O)C(CCSC)NC(=O)C(CC2=CC=NC=C2)N)OC

Isomeric SMILES

COC1=C(C=C(C=C1)SC(=O)C(CCSC)NC(=O)C(CC2=CC=NC=C2)N)OC

InChI

InChI=1S/C21H27N3O4S2/c1-27-18-5-4-15(13-19(18)28-2)30-21(26)17(8-11-29-3)24-20(25)16(22)12-14-6-9-23-10-7-14/h4-7,9-10,13,16-17H,8,11-12,22H2,1-3H3,(H,24,25)