2-azanyl-4,4-bis(carboxymethylamino)-2-(4-isothiocyanatophenyl)pentanoic acid dihydrochloride

Systemtic Name: 2-azanyl-4,4-bis(carboxymethylamino)-2-(4-isothiocyanatophenyl)pentanoic acid dihydrochloride Openeye Name: 2-amino-4,4-bis(carboxymethylamino)-2-(4-isothiocyanatophenyl)pentanoic acid dihydrochloride CAS Name: 2-amino-4,4-bis(carboxymethylamino)-2-(4-isothiocyanatophenyl)pentanoic acid dihydrochloride IUPAC Name: 2-amino-4,4-bis(carboxymethylamino)-2-(4-isothiocyanatophenyl)pentanoic acid dihydrochloride Traditional Name: 2-amino-4,4-bis(carboxymethylamino)-2-(4-isothiocyanatophenyl)valeric acid dihydrochloride Formula: C16H22Cl2N4O6S MolecularWeight: 469.34008

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(C1=CC=C(C=C1)N=C=S)(C(=O)O)N)(NCC(=O)O)NCC(=O)O.Cl.Cl

Isomeric SMILES

CC(CC(C1=CC=C(C=C1)N=C=S)(C(=O)O)N)(NCC(=O)O)NCC(=O)O.Cl.Cl

InChI

InChI=1S/C16H20N4O6S.2ClH/c1-15(19-6-12(21)22,20-7-13(23)24)8-16(17,14(25)26)10-2-4-11(5-3-10)18-9-27;;/h2-5,19-20H,6-8,17H2,1H3,(H,21,22)(H,23,24)(H,25,26);2*1H