2-[2-(3-hexadecanoyloxyoctadecanoylamino)ethanoylamino]-3-phenyl-propanoic acid

Systemtic Name: 2-[2-(3-hexadecanoyloxyoctadecanoylamino)ethanoylamino]-3-phenyl-propanoic acid Openeye Name: 2-[[2-(3-hexadecanoyloxyoctadecanoylamino)acetyl]amino]-3-phenyl-propanoic acid CAS Name: 2-[[1-oxo-2-[[1-oxo-3-(1-oxohexadecoxy)octadecyl]amino]ethyl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[[2-(3-hexadecanoyloxyoctadecanoylamino)acetyl]amino]-3-phenylpropanoic acid Traditional Name: 2-[[2-(3-hexadecanoyloxyoctadecanoylamino)acetyl]amino]-3-phenyl-propionic acid Formula: C45H78N2O6 MolecularWeight: 743.11062

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(CC(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)O)OC(=O)CCCCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCC(CC(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)O)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C45H78N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-40(53-44(50)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2)37-42(48)46-38-43(49)47-41(45(51)52)36-39-32-28-27-29-33-39/h27-29,32-33,40-41H,3-26,30-31,34-38H2,1-2H3,(H,46,48)(H,47,49)(H,51,52)