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

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(phenylmethylsulfanyl)-3-phenylsulfanyl-propan-2-yl]oxycarbonylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(benzylsulfanylmethyl)-2-phenylsulfanyl-ethoxy]carbonylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[oxo-[1-(phenylmethylthio)-3-(phenylthio)propan-2-yl]oxymethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-benzylsulfanyl-3-phenylsulfanylpropan-2-yl)oxycarbonylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-[(benzylthio)methyl]-2-(phenylthio)ethoxy]carbonylamino]propionic acid Formula: C27H27NO6S2 MolecularWeight: 525.63638

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)OC(CSCC3=CC=CC=C3)CSC4=CC=CC=C4

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)OC(CSCC3=CC=CC=C3)CSC4=CC=CC=C4

InChI

InChI=1S/C27H27NO6S2/c29-26(30)14-23(20-11-12-24-25(13-20)33-18-32-24)28-27(31)34-21(17-36-22-9-5-2-6-10-22)16-35-15-19-7-3-1-4-8-19/h1-13,21,23H,14-18H2,(H,28,31)(H,29,30)