(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl (2S)-3-methyl-2-[(2-methylphenyl)carbonylamino]butanoate

Systemtic Name: (4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl (2S)-3-methyl-2-[(2-methylphenyl)carbonylamino]butanoate Openeye Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate CAS Name: (2S)-3-methyl-2-[[(2-methylphenyl)-oxomethyl]amino]butanoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate Traditional Name: (2S)-3-methyl-2-(o-toluoylamino)butyric acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester Formula: C21H22N4O4 MolecularWeight: 394.42378

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)NC(C(C)C)C(=O)OCN2C(=O)C3=CC=CC=C3N=N2

Isomeric SMILES

CC1=CC=CC=C1C(=O)N[C@@H](C(C)C)C(=O)OCN2C(=O)C3=CC=CC=C3N=N2

InChI

InChI=1S/C21H22N4O4/c1-13(2)18(22-19(26)15-9-5-4-8-14(15)3)21(28)29-12-25-20(27)16-10-6-7-11-17(16)23-24-25/h4-11,13,18H,12H2,1-3H3,(H,22,26)/t18-/m0/s1