3-[4-[2-[3-benzylsulfanylpropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H33F3N2O5S — CID 22233251

About 3-[4-[2-[3-benzylsulfanylpropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[3-benzylsulfanylpropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233251) has the molecular formula C26H33F3N2O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is 3-[4-[2-[3-benzylsulfanylpropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-benzylsulfanylpropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233251
• Molecular Formula: C26H33F3N2O5S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.21
• IUPAC Name: 3-[4-[2-[3-benzylsulfanylpropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCSCc2ccccc2)C(=O)NCC(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C26H33F3N2O5S/c1-2-35-23(24(32)33)17-20-9-11-22(12-10-20)36-15-14-31(25(34)30-19-26(27,28)29)13-6-16-37-18-21-7-4-3-5-8-21/h3-5,7-12,23H,2,6,13-19H2,1H3,(H,30,34)(H,32,33)
• InChIKey: HNAOVDJJDPSUSH-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 88.10 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	542.62
LogP ≤ 5	4.99
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-[3-benzylsulfanylpropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[3-benzylsulfanylpropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233251) is 3-[4-[2-[3-benzylsulfanylpropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[3-benzylsulfanylpropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCSCc2ccccc2)C(=O)NCC(F)(F)F)cc1)C(=O)O.

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

The InChIKey is HNAOVDJJDPSUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O5S/c1-2-35-23(24(32)33)17-20-9-11-22(12-10-20)36-15-14-31(25(34)30-19-26(27,28)29)13-6-16-37-18-21-7-4-3-5-8-21/h3-5,7-12,23H,2,6,13-19H2,1H3,(H,30,34)(H,32,33).

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

3-[4-[2-[3-benzylsulfanylpropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 542.62 g/mol, XLogP of 4.99, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-benzylsulfanylpropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).