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

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-ethylsulfanyl-3-phenylsulfanyl-propan-2-yl)carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(ethylsulfanylmethyl)-2-phenylsulfanyl-ethyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[1-(ethylthio)-3-(phenylthio)propan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-ethylsulfanyl-3-phenylsulfanylpropan-2-yl)carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-[(ethylthio)methyl]-2-(phenylthio)ethyl]carbamoylamino]propionic acid Formula: C22H26N2O5S2 MolecularWeight: 462.58224

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O5S2/c1-2-30-12-16(13-31-17-6-4-3-5-7-17)23-22(27)24-18(11-21(25)26)15-8-9-19-20(10-15)29-14-28-19/h3-10,16,18H,2,11-14H2,1H3,(H,25,26)(H2,23,24,27)