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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(3-methylphenyl)carbonylamino]propanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate CAS Name: (2S)-2-[[(3-methylphenyl)-oxomethyl]amino]propanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate Traditional Name: (2S)-2-(m-toluoylamino)propionic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C20H20N2O7 MolecularWeight: 400.382

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N2O7/c1-12-4-3-5-14(6-12)19(23)21-13(2)20(24)28-10-16-8-17(22(25)26)7-15-9-27-11-29-18(15)16/h3-8,13H,9-11H2,1-2H3,(H,21,23)/t13-/m0/s1