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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-methyl-2-[(4-methylphenyl)carbonylamino]butanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate CAS Name: 3-methyl-2-[[(4-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 3-methyl-2-[(4-methylbenzoyl)amino]butanoate Traditional Name: 3-methyl-2-(p-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=C(C=C1)C(=O)NC(C(C)C)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)NC(C(C)C)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

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