2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid

C27H37FN2O6 — CID 22229911

About 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22229911) has the molecular formula C27H37FN2O6 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22229911
• Molecular Formula: C27H37FN2O6
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.26
• IUPAC Name: 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCOCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C27H37FN2O6/c1-3-16-34-17-5-14-30(27(33)29-20-22-6-10-23(28)11-7-22)15-18-36-24-12-8-21(9-13-24)19-25(26(31)32)35-4-2/h6-13,25H,3-5,14-20H2,1-2H3,(H,29,33)(H,31,32)
• InChIKey: PESQNMKKHDTKHL-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	4.27
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-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid (CID 22229911) is 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid is CCCOCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NCc1ccc(F)cc1.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is PESQNMKKHDTKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O6/c1-3-16-34-17-5-14-30(27(33)29-20-22-6-10-23(28)11-7-22)15-18-36-24-12-8-21(9-13-24)19-25(26(31)32)35-4-2/h6-13,25H,3-5,14-20H2,1-2H3,(H,29,33)(H,31,32).

What are the key properties of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 504.60 g/mol, XLogP of 4.27, 17 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-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).