3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H33F2NO6S — CID 22230083

About 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230083) has the molecular formula C26H33F2NO6S and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22230083
• Molecular Formula: C26H33F2NO6S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.20
• IUPAC Name: 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCSCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(F)c(F)c1
• InChI: InChI=1S/C26H33F2NO6S/c1-3-15-36-16-5-12-29(26(32)35-21-10-11-22(27)23(28)18-21)13-14-34-20-8-6-19(7-9-20)17-24(25(30)31)33-4-2/h6-11,18,24H,3-5,12-17H2,1-2H3,(H,30,31)
• InChIKey: RSZTZPFTPUGDAK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
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-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230083) is 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCSCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(F)c(F)c1.

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

The InChIKey is RSZTZPFTPUGDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO6S/c1-3-15-36-16-5-12-29(26(32)35-21-10-11-22(27)23(28)18-21)13-14-34-20-8-6-19(7-9-20)17-24(25(30)31)33-4-2/h6-11,18,24H,3-5,12-17H2,1-2H3,(H,30,31).

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

3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 525.61 g/mol, XLogP of 5.41, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).