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

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[(3-methyl-1-phenylsulfanyl-butan-2-yl)carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[2-methyl-1-(phenylsulfanylmethyl)propyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[3-methyl-1-(phenylthio)butan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(3-methyl-1-phenylsulfanylbutan-2-yl)carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[2-methyl-1-[(phenylthio)methyl]propyl]carbamoylamino]propionic acid Formula: C22H26N2O5S MolecularWeight: 430.51724

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O5S/c1-14(2)18(12-30-16-6-4-3-5-7-16)24-22(27)23-17(11-21(25)26)15-8-9-19-20(10-15)29-13-28-19/h3-10,14,17-18H,11-13H2,1-2H3,(H,25,26)(H2,23,24,27)