2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid

C26H33F3N2O6 — CID 22231917

About 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231917) has the molecular formula C26H33F3N2O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231917
• Molecular Formula: C26H33F3N2O6
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.23
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)NCC(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C26H33F3N2O6/c1-2-36-23(24(32)33)17-20-9-11-22(12-10-20)37-16-14-31(25(34)30-19-26(27,28)29)13-6-15-35-18-21-7-4-3-5-8-21/h3-5,7-12,23H,2,6,13-19H2,1H3,(H,30,34)(H,32,33)
• InChIKey: NFKCDUSKFSMDKH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	4.28
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-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (CID 22231917) is 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)NCC(F)(F)F)cc1)C(=O)O.

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

The InChIKey is NFKCDUSKFSMDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O6/c1-2-36-23(24(32)33)17-20-9-11-22(12-10-20)37-16-14-31(25(34)30-19-26(27,28)29)13-6-15-35-18-21-7-4-3-5-8-21/h3-5,7-12,23H,2,6,13-19H2,1H3,(H,30,34)(H,32,33).

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

2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 526.55 g/mol, XLogP of 4.28, 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-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).