3-[[1-(4-acetamidophenyl)sulfanyl-4-methylsulfanyl-butan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid

Systemtic Name: 3-[[1-(4-acetamidophenyl)sulfanyl-4-methylsulfanyl-butan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid Openeye Name: 3-[[1-[(4-acetamidophenyl)sulfanylmethyl]-3-methylsulfanyl-propyl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid CAS Name: 3-[[[[1-[(4-acetamidophenyl)thio]-4-(methylthio)butan-2-yl]amino]-oxomethyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid IUPAC Name: 3-[[1-(4-acetamidophenyl)sulfanyl-4-methylsulfanylbutan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid Traditional Name: 3-[[1-[[(4-acetamidophenyl)thio]methyl]-3-(methylthio)propyl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propionic acid Formula: C24H29N3O6S2 MolecularWeight: 519.63356

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)SCC(CCSC)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)SCC(CCSC)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C24H29N3O6S2/c1-15(28)25-17-4-6-19(7-5-17)35-13-18(9-10-34-2)26-24(31)27-20(12-23(29)30)16-3-8-21-22(11-16)33-14-32-21/h3-8,11,18,20H,9-10,12-14H2,1-2H3,(H,25,28)(H,29,30)(H2,26,27,31)