3-(1,3-benzodioxol-5-yl)-3-(1-phenylsulfanylpropan-2-ylcarbamoylamino)propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-(1-phenylsulfanylpropan-2-ylcarbamoylamino)propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-methyl-2-phenylsulfanyl-ethyl)carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[oxo-[1-(phenylthio)propan-2-ylamino]methyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-(1-phenylsulfanylpropan-2-ylcarbamoylamino)propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-methyl-2-(phenylthio)ethyl]carbamoylamino]propionic acid Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O5S/c1-13(11-28-15-5-3-2-4-6-15)21-20(25)22-16(10-19(23)24)14-7-8-17-18(9-14)27-12-26-17/h2-9,13,16H,10-12H2,1H3,(H,23,24)(H2,21,22,25)