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

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-octylsulfanyl-3-phenylsulfanyl-propan-2-yl)carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(octylsulfanylmethyl)-2-phenylsulfanyl-ethyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[1-(octylthio)-3-(phenylthio)propan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-octylsulfanyl-3-phenylsulfanylpropan-2-yl)carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-[(octylthio)methyl]-2-(phenylthio)ethyl]carbamoylamino]propionic acid Formula: C28H38N2O5S2 MolecularWeight: 546.74172

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H38N2O5S2/c1-2-3-4-5-6-10-15-36-18-22(19-37-23-11-8-7-9-12-23)29-28(33)30-24(17-27(31)32)21-13-14-25-26(16-21)35-20-34-25/h7-9,11-14,16,22,24H,2-6,10,15,17-20H2,1H3,(H,31,32)(H2,29,30,33)