2-[(3-ethanoylsulfanyl-2-methyl-propyl)-isoquinolin-1-yl-amino]ethanoic acid

Systemtic Name: 2-[(3-ethanoylsulfanyl-2-methyl-propyl)-isoquinolin-1-yl-amino]ethanoic acid Openeye Name: 2-[(3-acetylsulfanyl-2-methyl-propyl)-(1-isoquinolyl)amino]acetic acid CAS Name: 2-[[3-(acetylthio)-2-methylpropyl]-(1-isoquinolinyl)amino]acetic acid IUPAC Name: 2-[(3-acetylsulfanyl-2-methylpropyl)-isoquinolin-1-ylamino]acetic acid Traditional Name: 2-[[3-(acetylthio)-2-methyl-propyl]-(1-isoquinolyl)amino]acetic acid Formula: C17H20N2O3S MolecularWeight: 332.4173

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN(CC(=O)O)C1=NC=CC2=CC=CC=C21)CSC(=O)C

Isomeric SMILES

CC(CN(CC(=O)O)C1=NC=CC2=CC=CC=C21)CSC(=O)C

InChI

InChI=1S/C17H20N2O3S/c1-12(11-23-13(2)20)9-19(10-16(21)22)17-15-6-4-3-5-14(15)7-8-18-17/h3-8,12H,9-11H2,1-2H3,(H,21,22)