3-(1,3-benzodioxol-5-yl)-3-[(1-phenyl-2-propylsulfanyl-ethyl)carbamoylamino]propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-phenyl-2-propylsulfanyl-ethyl)carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-phenyl-2-propylsulfanyl-ethyl)carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[oxo-[[1-phenyl-2-(propylthio)ethyl]amino]methyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-phenyl-2-propylsulfanylethyl)carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-phenyl-2-(propylthio)ethyl]carbamoylamino]propionic acid Formula: C22H26N2O5S MolecularWeight: 430.51724

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Descriptors Computed from Structure

Canonical SMILES:

CCCSCC(C1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CCCSCC(C1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C22H26N2O5S/c1-2-10-30-13-18(15-6-4-3-5-7-15)24-22(27)23-17(12-21(25)26)16-8-9-19-20(11-16)29-14-28-19/h3-9,11,17-18H,2,10,12-14H2,1H3,(H,25,26)(H2,23,24,27)