(2S)-4-methylsulfanyl-2-[4-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)butanoylamino]butanoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)[O-])NC(=O)CCCN1C(=O)C2=CC=CC=C2N=N1

Isomeric SMILES

CSCC[C@@H](C(=O)[O-])NC(=O)CCCN1C(=O)C2=CC=CC=C2N=N1

InChI

InChI=1S/C16H20N4O4S/c1-25-10-8-13(16(23)24)17-14(21)7-4-9-20-15(22)11-5-2-3-6-12(11)18-19-20/h2-3,5-6,13H,4,7-10H2,1H3,(H,17,21)(H,23,24)/p-1/t13-/m0/s1