3-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfanyl-1-phenoxy-butan-2-yl)carbamoylamino]propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfanyl-1-phenoxy-butan-2-yl)carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-methylsulfanyl-1-(phenoxymethyl)propyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[4-(methylthio)-1-phenoxybutan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfanyl-1-phenoxybutan-2-yl)carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-(methylthio)-1-(phenoxymethyl)propyl]carbamoylamino]propionic acid Formula: C22H26N2O6S MolecularWeight: 446.51664

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(COC1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CSCCC(COC1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C22H26N2O6S/c1-31-10-9-16(13-28-17-5-3-2-4-6-17)23-22(27)24-18(12-21(25)26)15-7-8-19-20(11-15)30-14-29-19/h2-8,11,16,18H,9-10,12-14H2,1H3,(H,25,26)(H2,23,24,27)