3-(1,3-benzodioxol-5-yl)-3-(1-phenylsulfanylhexan-2-ylcarbamoylamino)propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-(1-phenylsulfanylhexan-2-ylcarbamoylamino)propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[1-(phenylsulfanylmethyl)pentylcarbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[oxo-[1-(phenylthio)hexan-2-ylamino]methyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-(1-phenylsulfanylhexan-2-ylcarbamoylamino)propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[1-[(phenylthio)methyl]pentylcarbamoylamino]propionic acid Formula: C23H28N2O5S MolecularWeight: 444.54382

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H28N2O5S/c1-2-3-7-17(14-31-18-8-5-4-6-9-18)24-23(28)25-19(13-22(26)27)16-10-11-20-21(12-16)30-15-29-20/h4-6,8-12,17,19H,2-3,7,13-15H2,1H3,(H,26,27)(H2,24,25,28)