3-(1,3-benzodioxol-5-yl)-3-[(5-oxidanyl-1-phenylsulfanyl-pentan-2-yl)carbamoylamino]propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[(5-oxidanyl-1-phenylsulfanyl-pentan-2-yl)carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[4-hydroxy-1-(phenylsulfanylmethyl)butyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[5-hydroxy-1-(phenylthio)pentan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(5-hydroxy-1-phenylsulfanylpentan-2-yl)carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[4-hydroxy-1-[(phenylthio)methyl]butyl]carbamoylamino]propionic acid Formula: C22H26N2O6S MolecularWeight: 446.51664

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)NC(CCCO)CSC3=CC=CC=C3

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)NC(CCCO)CSC3=CC=CC=C3

InChI

InChI=1S/C22H26N2O6S/c25-10-4-5-16(13-31-17-6-2-1-3-7-17)23-22(28)24-18(12-21(26)27)15-8-9-19-20(11-15)30-14-29-19/h1-3,6-9,11,16,18,25H,4-5,10,12-14H2,(H,26,27)(H2,23,24,28)