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

Systemtic Name: (2S)-4-methylsulfanyl-2-[3-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate Openeye Name: (2S)-4-methylsulfanyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate CAS Name: (2S)-4-(methylthio)-2-[[1-oxo-3-(4-oxo-1,2,3-benzotriazin-3-yl)propyl]amino]butanoate IUPAC Name: (2S)-4-methylsulfanyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate Traditional Name: (2S)-2-[3-(4-keto-1,2,3-benzotriazin-3-yl)propanoylamino]-4-(methylthio)butyrate Formula: C15H17N4O4S- MolecularWeight: 349.38488

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)[O-])NC(=O)CCN1C(=O)C2=CC=CC=C2N=N1

Isomeric SMILES

CSCC[C@@H](C(=O)[O-])NC(=O)CCN1C(=O)C2=CC=CC=C2N=N1

InChI

InChI=1S/C15H18N4O4S/c1-24-9-7-12(15(22)23)16-13(20)6-8-19-14(21)10-4-2-3-5-11(10)17-18-19/h2-5,12H,6-9H2,1H3,(H,16,20)(H,22,23)/p-1/t12-/m0/s1