3-[2,2-bis(2-carboxyethyloxymethyl)-3-(4-isothiocyanatophenyl)carbonyloxy-propoxy]propanoic acid

Systemtic Name: 3-[2,2-bis(2-carboxyethyloxymethyl)-3-(4-isothiocyanatophenyl)carbonyloxy-propoxy]propanoic acid Openeye Name: 3-[2,2-bis(2-carboxyethyloxymethyl)-3-(4-isothiocyanatobenzoyl)oxy-propoxy]propanoic acid CAS Name: 3-[2,2-bis(2-carboxyethyloxymethyl)-3-[(4-isothiocyanatophenyl)-oxomethoxy]propoxy]propanoic acid IUPAC Name: 3-[2,2-bis(2-carboxyethyloxymethyl)-3-(4-isothiocyanatobenzoyl)oxypropoxy]propanoic acid Traditional Name: 3-[2,2-bis(2-carboxyethyloxymethyl)-3-(4-isothiocyanatobenzoyl)oxy-propoxy]propionic acid Formula: C22H27NO11S MolecularWeight: 513.51488

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)OCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)N=C=S

Isomeric SMILES

C1=CC(=CC=C1C(=O)OCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)N=C=S

InChI

InChI=1S/C22H27NO11S/c24-18(25)5-8-31-11-22(12-32-9-6-19(26)27,13-33-10-7-20(28)29)14-34-21(30)16-1-3-17(4-2-16)23-15-35/h1-4H,5-14H2,(H,24,25)(H,26,27)(H,28,29)