ethyl (2S)-2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoate; icosanoic acid

Systemtic Name: ethyl (2S)-2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoate; icosanoic acid Openeye Name: ethyl (2S)-2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoate; icosanoic acid CAS Name: eicosanoic acid; (2S)-3-(1H-indol-3-yl)-2-(1-oxododecylamino)propanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoate; icosanoic acid Traditional Name: arachidic acid; (2S)-3-(1H-indol-3-yl)-2-(lauroylamino)propionic acid ethyl ester Formula: C45H78N2O5 MolecularWeight: 727.11122

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OCC

InChI

InChI=1S/C25H38N2O3.C20H40O2/c1-3-5-6-7-8-9-10-11-12-17-24(28)27-23(25(29)30-4-2)18-20-19-26-22-16-14-13-15-21(20)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h13-16,19,23,26H,3-12,17-18H2,1-2H3,(H,27,28);2-19H2,1H3,(H,21,22)/t23-;/m0./s1