2-(3-ethanoylsulfanyl-2-methyl-propanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

Systemtic Name: 2-(3-ethanoylsulfanyl-2-methyl-propanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid Openeye Name: 2-(3-acetylsulfanyl-2-methyl-propanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid CAS Name: 2-[3-(acetylthio)-2-methyl-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid IUPAC Name: 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid Traditional Name: 2-[3-(acetylthio)-2-methyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid Formula: C16H19NO4S MolecularWeight: 321.39136

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Descriptors Computed from Structure

Canonical SMILES:

CC(CSC(=O)C)C(=O)N1CCC2=CC=CC=C2C1C(=O)O

Isomeric SMILES

CC(CSC(=O)C)C(=O)N1CCC2=CC=CC=C2C1C(=O)O

InChI

InChI=1S/C16H19NO4S/c1-10(9-22-11(2)18)15(19)17-8-7-12-5-3-4-6-13(12)14(17)16(20)21/h3-6,10,14H,7-9H2,1-2H3,(H,20,21)