2-[2-[bis(carboxymethyl)amino]ethylamino]-2-(4-isothiocyanatophenyl)propanoic acid

Systemtic Name: 2-[2-[bis(carboxymethyl)amino]ethylamino]-2-(4-isothiocyanatophenyl)propanoic acid Openeye Name: 2-[2-[bis(carboxymethyl)amino]ethylamino]-2-(4-isothiocyanatophenyl)propanoic acid CAS Name: 2-[2-[bis(carboxymethyl)amino]ethylamino]-2-(4-isothiocyanatophenyl)propanoic acid IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethylamino]-2-(4-isothiocyanatophenyl)propanoic acid Traditional Name: 2-[2-[bis(carboxymethyl)amino]ethylamino]-2-(4-isothiocyanatophenyl)propionic acid Formula: C16H19N3O6S MolecularWeight: 381.40356

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H19N3O6S/c1-16(15(24)25,11-2-4-12(5-3-11)17-10-26)18-6-7-19(8-13(20)21)9-14(22)23/h2-5,18H,6-9H2,1H3,(H,20,21)(H,22,23)(H,24,25)