3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H36F2N2O5S — CID 22233354

About 3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233354) has the molecular formula C27H36F2N2O5S and a molecular weight of 538.66 g/mol. Its IUPAC name is 3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233354
• Molecular Formula: C27H36F2N2O5S
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.23
• IUPAC Name: 3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NCc1ccc(F)cc1F
• InChI: InChI=1S/C27H36F2N2O5S/c1-3-5-15-37-16-13-31(27(34)30-19-21-8-9-22(28)18-24(21)29)12-14-36-23-10-6-20(7-11-23)17-25(26(32)33)35-4-2/h6-11,18,25H,3-5,12-17,19H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: WILBJKKQXBYUNI-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	5.12
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-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233354) is 3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NCc1ccc(F)cc1F.

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

The InChIKey is WILBJKKQXBYUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2O5S/c1-3-5-15-37-16-13-31(27(34)30-19-21-8-9-22(28)18-24(21)29)12-14-36-23-10-6-20(7-11-23)17-25(26(32)33)35-4-2/h6-11,18,25H,3-5,12-17,19H2,1-2H3,(H,30,34)(H,32,33).

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

3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 538.66 g/mol, XLogP of 5.12, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).