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

C30H33F2NO6S — CID 22230494

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

3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230494) has the molecular formula C30H33F2NO6S and a molecular weight of 573.66 g/mol. Its IUPAC name is 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22230494
• Molecular Formula: C30H33F2NO6S
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.20
• IUPAC Name: 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)Oc2ccc(F)c(F)c2)cc1)C(=O)O
• InChI: InChI=1S/C30H33F2NO6S/c1-2-37-28(29(34)35)20-22-10-12-23(13-11-22)38-18-17-33(16-6-7-19-40-25-8-4-3-5-9-25)30(36)39-24-14-15-26(31)27(32)21-24/h3-5,8-15,21,28H,2,6-7,16-20H2,1H3,(H,34,35)
• InChIKey: ZUJLIXAZNILREZ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	6.45
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-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230494) is 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)Oc2ccc(F)c(F)c2)cc1)C(=O)O.

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

The InChIKey is ZUJLIXAZNILREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO6S/c1-2-37-28(29(34)35)20-22-10-12-23(13-11-22)38-18-17-33(16-6-7-19-40-25-8-4-3-5-9-25)30(36)39-24-14-15-26(31)27(32)21-24/h3-5,8-15,21,28H,2,6-7,16-20H2,1H3,(H,34,35).

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

3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 573.66 g/mol, XLogP of 6.45, 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-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).