(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-3-methyl-2-[(2-methylphenyl)carbonylamino]butanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-3-methyl-2-[(2-methylphenyl)carbonylamino]butanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate CAS Name: (2S)-3-methyl-2-[[(2-methylphenyl)-oxomethyl]amino]butanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate Traditional Name: (2S)-3-methyl-2-(o-toluoylamino)butyric acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C22H24N2O7 MolecularWeight: 428.43516

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)NC(C(C)C)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CC1=CC=CC=C1C(=O)N[C@@H](C(C)C)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C22H24N2O7/c1-13(2)19(23-21(25)18-7-5-4-6-14(18)3)22(26)30-11-16-9-17(24(27)28)8-15-10-29-12-31-20(15)16/h4-9,13,19H,10-12H2,1-3H3,(H,23,25)/t19-/m0/s1