4-[[(2R)-4-methylsulfanyl-2-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)butanoyl]amino]butanoate

Systemtic Name: 4-[[(2R)-4-methylsulfanyl-2-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)butanoyl]amino]butanoate Openeye Name: 4-[[(2R)-4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]butanoate CAS Name: 4-[[(2R)-4-(methylthio)-1-oxo-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]amino]butanoate IUPAC Name: 4-[[(2R)-4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]butanoate Traditional Name: 4-[[(2R)-2-(4-keto-1,2,3-benzotriazin-3-yl)-4-(methylthio)butanoyl]amino]butyrate Formula: C16H19N4O4S- MolecularWeight: 363.41146

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NCCCC(=O)[O-])N1C(=O)C2=CC=CC=C2N=N1

Isomeric SMILES

CSCC[C@H](C(=O)NCCCC(=O)[O-])N1C(=O)C2=CC=CC=C2N=N1

InChI

InChI=1S/C16H20N4O4S/c1-25-10-8-13(15(23)17-9-4-7-14(21)22)20-16(24)11-5-2-3-6-12(11)18-19-20/h2-3,5-6,13H,4,7-10H2,1H3,(H,17,23)(H,21,22)/p-1/t13-/m1/s1