2-[[1-(3-carboxyoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-oxidanylidene-propan-2-yl]amino]-3-phenylsulfanyl-propanoic acid

Systemtic Name: 2-[[1-(3-carboxyoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-oxidanylidene-propan-2-yl]amino]-3-phenylsulfanyl-propanoic acid Openeye Name: 2-[[2-(3-carboxyoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-methyl-2-oxo-ethyl]amino]-3-phenylsulfanyl-propanoic acid CAS Name: 2-[[1-(3-carboxyoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-oxopropan-2-yl]amino]-3-(phenylthio)propanoic acid IUPAC Name: 2-[[1-(3-carboxyoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-oxopropan-2-yl]amino]-3-phenylsulfanylpropanoic acid Traditional Name: 2-[[2-(3-carboxyoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-keto-1-methyl-ethyl]amino]-3-(phenylthio)propionic acid Formula: C22H24N2O6S MolecularWeight: 444.50076

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C1C2=CC=CC=C2CC(N1)OC(=O)O)NC(CSC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC(C(=O)C1C2=CC=CC=C2CC(N1)OC(=O)O)NC(CSC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C22H24N2O6S/c1-13(23-17(21(26)27)12-31-15-8-3-2-4-9-15)20(25)19-16-10-6-5-7-14(16)11-18(24-19)30-22(28)29/h2-10,13,17-19,23-24H,11-12H2,1H3,(H,26,27)(H,28,29)