3-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfanyl-1-phenylsulfanyl-butan-2-yl)carbamothioylamino]propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfanyl-1-phenylsulfanyl-butan-2-yl)carbamothioylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-methylsulfanyl-1-(phenylsulfanylmethyl)propyl]carbamothioylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[4-(methylthio)-1-(phenylthio)butan-2-yl]amino]-sulfanylidenemethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfanyl-1-phenylsulfanylbutan-2-yl)carbamothioylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-(methylthio)-1-[(phenylthio)methyl]propyl]thiocarbamoylamino]propionic acid Formula: C22H26N2O4S3 MolecularWeight: 478.64784

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(CSC1=CC=CC=C1)NC(=S)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CSCCC(CSC1=CC=CC=C1)NC(=S)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C22H26N2O4S3/c1-30-10-9-16(13-31-17-5-3-2-4-6-17)23-22(29)24-18(12-21(25)26)15-7-8-19-20(11-15)28-14-27-19/h2-8,11,16,18H,9-10,12-14H2,1H3,(H,25,26)(H2,23,24,29)