2-[2-[(1-oxidanyl-1-oxidanylidene-3-phenylsulfanyl-propan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 2-[2-[(1-oxidanyl-1-oxidanylidene-3-phenylsulfanyl-propan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-[2-[[2-hydroxy-2-oxo-1-(phenylsulfanylmethyl)ethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-[2-[[1-hydroxy-1-oxo-3-(phenylthio)propan-2-yl]amino]-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-[2-[(1-hydroxy-1-oxo-3-phenylsulfanylpropan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-[2-[[2-hydroxy-2-keto-1-[(phenylthio)methyl]ethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C22H24N2O5S MolecularWeight: 428.50136

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC2=CC=CC=C2CC1C(=O)O)NC(CSC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC(C(=O)N1CC2=CC=CC=C2CC1C(=O)O)NC(CSC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C22H24N2O5S/c1-14(23-18(21(26)27)13-30-17-9-3-2-4-10-17)20(25)24-12-16-8-6-5-7-15(16)11-19(24)22(28)29/h2-10,14,18-19,23H,11-13H2,1H3,(H,26,27)(H,28,29)