methyl (3S)-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-phenyl-propanoate

Systemtic Name: methyl (3S)-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-phenyl-propanoate Openeye Name: methyl (3S)-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-phenyl-propanoate CAS Name: (3S)-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (3S)-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate Traditional Name: (3S)-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)acryloyl]amino]-3-phenyl-propionic acid methyl ester Formula: C20H18N2O7 MolecularWeight: 398.36612

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C1=CC=CC=C1)NC(=O)C=CC2=CC3=C(C=C2[N+](=O)[O-])OCO3

Isomeric SMILES

COC(=O)C[C@@H](C1=CC=CC=C1)NC(=O)/C=C/C2=CC3=C(C=C2[N+](=O)[O-])OCO3

InChI

InChI=1S/C20H18N2O7/c1-27-20(24)10-15(13-5-3-2-4-6-13)21-19(23)8-7-14-9-17-18(29-12-28-17)11-16(14)22(25)26/h2-9,11,15H,10,12H2,1H3,(H,21,23)/b8-7+/t15-/m0/s1