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

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-phenylmethoxy-3-(phenylmethylsulfanyl)propan-2-yl]carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(benzyloxymethyl)-2-benzylsulfanyl-ethyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[oxo-[[1-phenylmethoxy-3-(phenylmethylthio)propan-2-yl]amino]methyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-benzylsulfanyl-3-phenylmethoxypropan-2-yl)carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(benzoxymethyl)-2-(benzylthio)ethyl]carbamoylamino]propionic acid Formula: C28H30N2O6S MolecularWeight: 522.6126

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)NC(COCC3=CC=CC=C3)CSCC4=CC=CC=C4

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)NC(COCC3=CC=CC=C3)CSCC4=CC=CC=C4

InChI

InChI=1S/C28H30N2O6S/c31-27(32)14-24(22-11-12-25-26(13-22)36-19-35-25)30-28(33)29-23(16-34-15-20-7-3-1-4-8-20)18-37-17-21-9-5-2-6-10-21/h1-13,23-24H,14-19H2,(H,31,32)(H2,29,30,33)