(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methylsulfanyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]butanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methylsulfanyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]butanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate CAS Name: 4-(methylthio)-2-[[oxo-(3,4,5-trimethoxyphenyl)methyl]amino]butanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate Traditional Name: 4-(methylthio)-2-[(3,4,5-trimethoxybenzoyl)amino]butyric acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C24H28N2O10S MolecularWeight: 536.55152

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(=O)NC(CCSC)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)NC(CCSC)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C24H28N2O10S/c1-31-19-9-14(10-20(32-2)22(19)33-3)23(27)25-18(5-6-37-4)24(28)35-12-16-8-17(26(29)30)7-15-11-34-13-36-21(15)16/h7-10,18H,5-6,11-13H2,1-4H3,(H,25,27)