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

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(phenylmethyl)sulfonyl-3-phenylsulfanyl-propan-2-yl]carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(benzylsulfonylmethyl)-2-phenylsulfanyl-ethyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[oxo-[[1-(phenylmethyl)sulfonyl-3-(phenylthio)propan-2-yl]amino]methyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-benzylsulfonyl-3-phenylsulfanylpropan-2-yl)carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(benzylsulfonylmethyl)-2-(phenylthio)ethyl]carbamoylamino]propionic acid Formula: C27H28N2O7S2 MolecularWeight: 556.65042

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)NC(CSC3=CC=CC=C3)CS(=O)(=O)CC4=CC=CC=C4

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)NC(CSC3=CC=CC=C3)CS(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C27H28N2O7S2/c30-26(31)14-23(20-11-12-24-25(13-20)36-18-35-24)29-27(32)28-21(15-37-22-9-5-2-6-10-22)17-38(33,34)16-19-7-3-1-4-8-19/h1-13,21,23H,14-18H2,(H,30,31)(H2,28,29,32)