(E)-docos-13-enoic acid; ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate

Systemtic Name: (E)-docos-13-enoic acid; ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate Openeye Name: (E)-docos-13-enoic acid; ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate CAS Name: (E)-13-docosenoic acid; (2S)-3-(1H-imidazol-5-yl)-2-(1-oxododecylamino)propanoic acid ethyl ester IUPAC Name: (E)-docos-13-enoic acid; ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate Traditional Name: (E)-docos-13-enoic acid; (2S)-3-(1H-imidazol-5-yl)-2-(lauroylamino)propionic acid ethyl ester Formula: C42H77N3O5 MolecularWeight: 704.07788

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=O)NC(CC1=CN=CN1)C(=O)OCC.CCCCCCCCC=CCCCCCCCCCCCC(=O)O

Isomeric SMILES

CCCCCCCCCCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)OCC.CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O

InChI

InChI=1S/C22H42O2.C20H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-3-5-6-7-8-9-10-11-12-13-19(24)23-18(20(25)26-4-2)14-17-15-21-16-22-17/h9-10H,2-8,11-21H2,1H3,(H,23,24);15-16,18H,3-14H2,1-2H3,(H,21,22)(H,23,24)/b10-9+;/t;18-/m.0/s1