2-acetamido-3-[1-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-3-oxidanylidene-propyl]sulfanyl-propanoic acid

Systemtic Name: 2-acetamido-3-[1-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-3-oxidanylidene-propyl]sulfanyl-propanoic acid Openeye Name: 2-acetamido-3-[1-(1,3-benzodioxol-5-yl)-3-oxo-3-(p-tolyl)propyl]sulfanyl-propanoic acid CAS Name: 2-acetamido-3-[[1-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-3-oxopropyl]thio]propanoic acid IUPAC Name: 2-acetamido-3-[1-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid Traditional Name: 2-acetamido-3-[[1-(1,3-benzodioxol-5-yl)-3-keto-3-(p-tolyl)propyl]thio]propionic acid Formula: C22H23NO6S MolecularWeight: 429.48612

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)CC(C2=CC3=C(C=C2)OCO3)SCC(C(=O)O)NC(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)CC(C2=CC3=C(C=C2)OCO3)SCC(C(=O)O)NC(=O)C

InChI

InChI=1S/C22H23NO6S/c1-13-3-5-15(6-4-13)18(25)10-21(30-11-17(22(26)27)23-14(2)24)16-7-8-19-20(9-16)29-12-28-19/h3-9,17,21H,10-12H2,1-2H3,(H,23,24)(H,26,27)