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

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-ethylsulfanyl-3-phenylsulfanyl-propan-2-yl)oxycarbonylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(ethylsulfanylmethyl)-2-phenylsulfanyl-ethoxy]carbonylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[1-(ethylthio)-3-(phenylthio)propan-2-yl]oxy-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-ethylsulfanyl-3-phenylsulfanylpropan-2-yl)oxycarbonylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-[(ethylthio)methyl]-2-(phenylthio)ethoxy]carbonylamino]propionic acid Formula: C22H25NO6S2 MolecularWeight: 463.567

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Descriptors Computed from Structure

Canonical SMILES:

CCSCC(CSC1=CC=CC=C1)OC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CCSCC(CSC1=CC=CC=C1)OC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C22H25NO6S2/c1-2-30-12-16(13-31-17-6-4-3-5-7-17)29-22(26)23-18(11-21(24)25)15-8-9-19-20(10-15)28-14-27-19/h3-10,16,18H,2,11-14H2,1H3,(H,23,26)(H,24,25)