1-[2-acetamido-3-(phenylcarbonylsulfanyl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Systemtic Name: 1-[2-acetamido-3-(phenylcarbonylsulfanyl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid Openeye Name: 1-(2-acetamido-3-benzoylsulfanyl-propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid CAS Name: 1-[2-acetamido-3-(benzoylthio)-1-oxopropyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid IUPAC Name: 1-(2-acetamido-3-benzoylsulfanylpropanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid Traditional Name: 1-[2-acetamido-3-(benzoylthio)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid Formula: C22H22N2O5S MolecularWeight: 426.48548

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC(=O)C1=CC=CC=C1)C(=O)C2C3=CC=CC=C3CC(N2)C(=O)O

Isomeric SMILES

CC(=O)NC(CSC(=O)C1=CC=CC=C1)C(=O)C2C3=CC=CC=C3CC(N2)C(=O)O

InChI

InChI=1S/C22H22N2O5S/c1-13(25)23-18(12-30-22(29)14-7-3-2-4-8-14)20(26)19-16-10-6-5-9-15(16)11-17(24-19)21(27)28/h2-10,17-19,24H,11-12H2,1H3,(H,23,25)(H,27,28)