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

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(4-methoxyphenyl)sulfanyl-4-methylsulfanyl-butan-2-yl]carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-[(4-methoxyphenyl)sulfanylmethyl]-3-methylsulfanyl-propyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[1-[(4-methoxyphenyl)thio]-4-(methylthio)butan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(4-methoxyphenyl)sulfanyl-4-methylsulfanylbutan-2-yl]carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-[[(4-methoxyphenyl)thio]methyl]-3-(methylthio)propyl]carbamoylamino]propionic acid Formula: C23H28N2O6S2 MolecularWeight: 492.60822

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)SCC(CCSC)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

COC1=CC=C(C=C1)SCC(CCSC)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C23H28N2O6S2/c1-29-17-4-6-18(7-5-17)33-13-16(9-10-32-2)24-23(28)25-19(12-22(26)27)15-3-8-20-21(11-15)31-14-30-20/h3-8,11,16,19H,9-10,12-14H2,1-2H3,(H,26,27)(H2,24,25,28)