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

Systemtic Name: 2-[[4-methylsulfanyl-2-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)butanoyl]amino]-3-phenyl-propanoic acid Openeye Name: 2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]-3-phenyl-propanoic acid CAS Name: 2-[[4-(methylthio)-1-oxo-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]-3-phenylpropanoic acid Traditional Name: 2-[[2-(4-keto-1,2,3-benzotriazin-3-yl)-4-(methylthio)butanoyl]amino]-3-phenyl-propionic acid Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N2C(=O)C3=CC=CC=C3N=N2

Isomeric SMILES

CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N2C(=O)C3=CC=CC=C3N=N2

InChI

InChI=1S/C21H22N4O4S/c1-30-12-11-18(25-20(27)15-9-5-6-10-16(15)23-24-25)19(26)22-17(21(28)29)13-14-7-3-2-4-8-14/h2-10,17-18H,11-13H2,1H3,(H,22,26)(H,28,29)