3-methyl-2-[[4-methylsulfanyl-2-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)butanoyl]amino]butanoic acid

Systemtic Name: 3-methyl-2-[[4-methylsulfanyl-2-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)butanoyl]amino]butanoic acid Openeye Name: 3-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]butanoic acid CAS Name: 3-methyl-2-[[4-(methylthio)-1-oxo-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]amino]butanoic acid IUPAC Name: 3-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]butanoic acid Traditional Name: 2-[[2-(4-keto-1,2,3-benzotriazin-3-yl)-4-(methylthio)butanoyl]amino]-3-methyl-butyric acid Formula: C17H22N4O4S MolecularWeight: 378.44598

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C(CCSC)N1C(=O)C2=CC=CC=C2N=N1

Isomeric SMILES

CC(C)C(C(=O)O)NC(=O)C(CCSC)N1C(=O)C2=CC=CC=C2N=N1

InChI

InChI=1S/C17H22N4O4S/c1-10(2)14(17(24)25)18-15(22)13(8-9-26-3)21-16(23)11-6-4-5-7-12(11)19-20-21/h4-7,10,13-14H,8-9H2,1-3H3,(H,18,22)(H,24,25)