3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H35F3N2O6S — CID 22234247

About 3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234247) has the molecular formula C27H35F3N2O6S and a molecular weight of 572.65 g/mol. Its IUPAC name is 3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22234247
• Molecular Formula: C27H35F3N2O6S
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.22
• IUPAC Name: 3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C27H35F3N2O6S/c1-3-5-17-39-18-15-32(26(35)31-21-8-12-23(13-9-21)38-27(28,29)30)14-16-37-22-10-6-20(7-11-22)19-24(25(33)34)36-4-2/h6-13,24H,3-5,14-19H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: AANFSOVRGJHWSH-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234247) is 3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1.

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

The InChIKey is AANFSOVRGJHWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O6S/c1-3-5-17-39-18-15-32(26(35)31-21-8-12-23(13-9-21)38-27(28,29)30)14-16-37-22-10-6-20(7-11-22)19-24(25(33)34)36-4-2/h6-13,24H,3-5,14-19H2,1-2H3,(H,31,35)(H,33,34).

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

3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 572.65 g/mol, XLogP of 6.06, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).