3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H33F2NO6 — CID 22234312

About 3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234312) has the molecular formula C27H33F2NO6 and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22234312
• Molecular Formula: C27H33F2NO6
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.23
• IUPAC Name: 3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCC2CCCC2)C(=O)Oc2ccc(F)c(F)c2)cc1)C(=O)O
• InChI: InChI=1S/C27H33F2NO6/c1-2-34-25(26(31)32)17-20-7-9-21(10-8-20)35-16-15-30(14-13-19-5-3-4-6-19)27(33)36-22-11-12-23(28)24(29)18-22/h7-12,18-19,25H,2-6,13-17H2,1H3,(H,31,32)
• InChIKey: NULFRKANSHMGJN-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234312) is 3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCC2CCCC2)C(=O)Oc2ccc(F)c(F)c2)cc1)C(=O)O.

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

The InChIKey is NULFRKANSHMGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2NO6/c1-2-34-25(26(31)32)17-20-7-9-21(10-8-20)35-16-15-30(14-13-19-5-3-4-6-19)27(33)36-22-11-12-23(28)24(29)18-22/h7-12,18-19,25H,2-6,13-17H2,1H3,(H,31,32).

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

3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 505.56 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).