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

C28H37NO6 — CID 22231094

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

3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231094) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231094
• Molecular Formula: C28H37NO6
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.26
• IUPAC Name: 3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCC2CCCC2)C(=O)Oc2ccccc2C)cc1)C(=O)O
• InChI: InChI=1S/C28H37NO6/c1-3-33-26(27(30)31)20-23-12-14-24(15-13-23)34-19-18-29(17-16-22-9-5-6-10-22)28(32)35-25-11-7-4-8-21(25)2/h4,7-8,11-15,22,26H,3,5-6,9-10,16-20H2,1-2H3,(H,30,31)
• InChIKey: DQPDANBUGJCEAX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231094) is 3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCC2CCCC2)C(=O)Oc2ccccc2C)cc1)C(=O)O.

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

The InChIKey is DQPDANBUGJCEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO6/c1-3-33-26(27(30)31)20-23-12-14-24(15-13-23)34-19-18-29(17-16-22-9-5-6-10-22)28(32)35-25-11-7-4-8-21(25)2/h4,7-8,11-15,22,26H,3,5-6,9-10,16-20H2,1-2H3,(H,30,31).

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

3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 483.61 g/mol, XLogP of 5.49, 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-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).