3-(1,3-benzodioxol-5-yl)-3-[1,4-bis(phenylsulfanyl)butan-2-ylcarbamoylamino]propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[1,4-bis(phenylsulfanyl)butan-2-ylcarbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-phenylsulfanyl-1-(phenylsulfanylmethyl)propyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[1,4-bis(phenylthio)butan-2-ylamino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[1,4-bis(phenylsulfanyl)butan-2-ylcarbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-(phenylthio)-1-[(phenylthio)methyl]propyl]carbamoylamino]propionic acid Formula: C27H28N2O5S2 MolecularWeight: 524.65162

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)NC(CCSC3=CC=CC=C3)CSC4=CC=CC=C4

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)NC(CCSC3=CC=CC=C3)CSC4=CC=CC=C4

InChI

InChI=1S/C27H28N2O5S2/c30-26(31)16-23(19-11-12-24-25(15-19)34-18-33-24)29-27(32)28-20(17-36-22-9-5-2-6-10-22)13-14-35-21-7-3-1-4-8-21/h1-12,15,20,23H,13-14,16-18H2,(H,30,31)(H2,28,29,32)