3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C24H37F3N2O6 — CID 22230905

About 3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230905) has the molecular formula C24H37F3N2O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22230905
• Molecular Formula: C24H37F3N2O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.26
• IUPAC Name: 3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCCCC(F)(F)F)C(=O)NC(C)CC)cc1)C(=O)O
• InChI: InChI=1S/C24H37F3N2O6/c1-4-18(3)28-23(32)29(12-15-33-14-6-11-24(25,26)27)13-16-35-20-9-7-19(8-10-20)17-21(22(30)31)34-5-2/h7-10,18,21H,4-6,11-17H2,1-3H3,(H,28,32)(H,30,31)
• InChIKey: BLGKTGQCSNZCAS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
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 3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230905) is 3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCCCC(F)(F)F)C(=O)NC(C)CC)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is BLGKTGQCSNZCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N2O6/c1-4-18(3)28-23(32)29(12-15-33-14-6-11-24(25,26)27)13-16-35-20-9-7-19(8-10-20)17-21(22(30)31)34-5-2/h7-10,18,21H,4-6,11-17H2,1-3H3,(H,28,32)(H,30,31).

What are the key properties of 3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 506.56 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 3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).