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

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[[methyl-(4-methylsulfanyl-1-phenylsulfanyl-butan-2-yl)carbamoyl]amino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[methyl-[3-methylsulfanyl-1-(phenylsulfanylmethyl)propyl]carbamoyl]amino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[methyl-[4-(methylthio)-1-(phenylthio)butan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[[methyl-(4-methylsulfanyl-1-phenylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[methyl-[3-(methylthio)-1-[(phenylthio)methyl]propyl]carbamoyl]amino]propionic acid Formula: C23H28N2O5S2 MolecularWeight: 476.60882

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Descriptors Computed from Structure

Canonical SMILES:

CN(C(CCSC)CSC1=CC=CC=C1)C(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CN(C(CCSC)CSC1=CC=CC=C1)C(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

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