2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-isothiocyanato-3-phenyl-propanoic acid

Systemtic Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-isothiocyanato-3-phenyl-propanoic acid Openeye Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-isothiocyanato-3-phenyl-propanoic acid CAS Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-isothiocyanato-3-phenylpropanoic acid IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-isothiocyanato-3-phenylpropanoic acid Traditional Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-isothiocyanato-3-phenyl-propionic acid Formula: C18H21N3O8S MolecularWeight: 439.43964

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N3O8S/c22-14(23)9-20(10-15(24)25)6-7-21(11-16(26)27)18(17(28)29,19-12-30)8-13-4-2-1-3-5-13/h1-5H,6-11H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)