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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O4S2/c1-27-18-5-4-15(13-19(18)28-2)24(17(21(26)29)8-11-30-3)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,26,29)