2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid

C22H33F3N2O6 — CID 22232624

About 2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232624) has the molecular formula C22H33F3N2O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232624
• Molecular Formula: C22H33F3N2O6
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.23
• IUPAC Name: 2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCNC(=O)N(CCCOCC(F)(F)F)CCOc1ccc(CC(OCC)C(=O)O)cc1
• InChI: InChI=1S/C22H33F3N2O6/c1-3-10-26-21(30)27(11-5-13-31-16-22(23,24)25)12-14-33-18-8-6-17(7-9-18)15-19(20(28)29)32-4-2/h6-9,19H,3-5,10-16H2,1-2H3,(H,26,30)(H,28,29)
• InChIKey: GPUFQRYKVHSWEP-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid (CID 22232624) is 2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid is CCCNC(=O)N(CCCOCC(F)(F)F)CCOc1ccc(CC(OCC)C(=O)O)cc1.

What is the InChIKey of 2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is GPUFQRYKVHSWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O6/c1-3-10-26-21(30)27(11-5-13-31-16-22(23,24)25)12-14-33-18-8-6-17(7-9-18)15-19(20(28)29)32-4-2/h6-9,19H,3-5,10-16H2,1-2H3,(H,26,30)(H,28,29).

What are the key properties of 2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 478.51 g/mol, XLogP of 3.49, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).