2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-isothiocyanato-2-phenyl-ethanoic acid

Systemtic Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-isothiocyanato-2-phenyl-ethanoic acid Openeye Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-isothiocyanato-2-phenyl-acetic acid CAS Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-isothiocyanato-2-phenylacetic acid IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-isothiocyanato-2-phenylacetic acid Traditional Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-isothiocyanato-2-phenyl-acetic acid Formula: C17H19N3O8S MolecularWeight: 425.41306

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(C(=O)O)(N=C=S)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C(C(=O)O)(N=C=S)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C17H19N3O8S/c21-13(22)8-19(9-14(23)24)6-7-20(10-15(25)26)17(16(27)28,18-11-29)12-4-2-1-3-5-12/h1-5H,6-10H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)