3-(1,3-benzodioxol-5-yl)-3-[1,3-bis(phenylsulfanyl)propan-2-ylcarbamoylamino]propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[1,3-bis(phenylsulfanyl)propan-2-ylcarbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[2-phenylsulfanyl-1-(phenylsulfanylmethyl)ethyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[1,3-bis(phenylthio)propan-2-ylamino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[1,3-bis(phenylsulfanyl)propan-2-ylcarbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[2-(phenylthio)-1-[(phenylthio)methyl]ethyl]carbamoylamino]propionic acid Formula: C26H26N2O5S2 MolecularWeight: 510.62504

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)NC(CSC3=CC=CC=C3)CSC4=CC=CC=C4

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)NC(CSC3=CC=CC=C3)CSC4=CC=CC=C4

InChI

InChI=1S/C26H26N2O5S2/c29-25(30)14-22(18-11-12-23-24(13-18)33-17-32-23)28-26(31)27-19(15-34-20-7-3-1-4-8-20)16-35-21-9-5-2-6-10-21/h1-13,19,22H,14-17H2,(H,29,30)(H2,27,28,31)