3-(1,3-benzodioxol-5-yl)-3-[1-(thiophen-2-ylmethoxy)hexan-2-ylcarbamoylamino]propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[1-(thiophen-2-ylmethoxy)hexan-2-ylcarbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[1-(2-thienylmethoxymethyl)pentylcarbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[oxo-[1-(thiophen-2-ylmethoxy)hexan-2-ylamino]methyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[1-(thiophen-2-ylmethoxy)hexan-2-ylcarbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[1-(2-thenyloxymethyl)pentylcarbamoylamino]propionic acid Formula: C22H28N2O6S MolecularWeight: 448.53252

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(COCC1=CC=CS1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CCCCC(COCC1=CC=CS1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C22H28N2O6S/c1-2-3-5-16(12-28-13-17-6-4-9-31-17)23-22(27)24-18(11-21(25)26)15-7-8-19-20(10-15)30-14-29-19/h4,6-10,16,18H,2-3,5,11-14H2,1H3,(H,25,26)(H2,23,24,27)