methyl (2S)-4-methylsulfanyl-2-[[(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]amino]butanoate

Systemtic Name: methyl (2S)-4-methylsulfanyl-2-[[(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]amino]butanoate Openeye Name: methyl (2S)-4-methylsulfanyl-2-[[(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]amino]butanoate CAS Name: (2S)-4-(methylthio)-2-[[(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-1-oxoprop-2-enyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2S)-4-methylsulfanyl-2-[[(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]amino]butanoate Traditional Name: (2S)-4-(methylthio)-2-[[(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)acryloyl]amino]butyric acid methyl ester Formula: C17H20N2O7S MolecularWeight: 396.4149

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C=CC1=CC(=CC2=C1OCOC2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)/C=C/C1=CC(=CC2=C1OCOC2)[N+](=O)[O-]

InChI

InChI=1S/C17H20N2O7S/c1-24-17(21)14(5-6-27-2)18-15(20)4-3-11-7-13(19(22)23)8-12-9-25-10-26-16(11)12/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,18,20)/b4-3+/t14-/m0/s1