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

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(3-methylphenyl)sulfanyl-4-methylsulfanyl-butan-2-yl]carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-methylsulfanyl-1-(m-tolylsulfanylmethyl)propyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[1-[(3-methylphenyl)thio]-4-(methylthio)butan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(3-methylphenyl)sulfanyl-4-methylsulfanylbutan-2-yl]carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-(methylthio)-1-[(m-tolylthio)methyl]propyl]carbamoylamino]propionic acid Formula: C23H28N2O5S2 MolecularWeight: 476.60882

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H28N2O5S2/c1-15-4-3-5-18(10-15)32-13-17(8-9-31-2)24-23(28)25-19(12-22(26)27)16-6-7-20-21(11-16)30-14-29-20/h3-7,10-11,17,19H,8-9,12-14H2,1-2H3,(H,26,27)(H2,24,25,28)