2-(4-isothiocyanatophenyl)-2-(pyridin-3-ylmethylamino)butanoic acid

Systemtic Name: 2-(4-isothiocyanatophenyl)-2-(pyridin-3-ylmethylamino)butanoic acid Openeye Name: 2-(4-isothiocyanatophenyl)-2-(3-pyridylmethylamino)butanoic acid CAS Name: 2-(4-isothiocyanatophenyl)-2-(3-pyridinylmethylamino)butanoic acid IUPAC Name: 2-(4-isothiocyanatophenyl)-2-(pyridin-3-ylmethylamino)butanoic acid Traditional Name: 2-(4-isothiocyanatophenyl)-2-(3-pyridylmethylamino)butyric acid Formula: C17H17N3O2S MolecularWeight: 327.40078

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=C(C=C1)N=C=S)(C(=O)O)NCC2=CN=CC=C2

Isomeric SMILES

CCC(C1=CC=C(C=C1)N=C=S)(C(=O)O)NCC2=CN=CC=C2

InChI

InChI=1S/C17H17N3O2S/c1-2-17(16(21)22,20-11-13-4-3-9-18-10-13)14-5-7-15(8-6-14)19-12-23/h3-10,20H,2,11H2,1H3,(H,21,22)