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

C28H37NO6 — CID 22231716

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

3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231716) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231716
• Molecular Formula: C28H37NO6
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.26
• IUPAC Name: 3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC2CCCCC2)C(=O)Oc2ccccc2C)cc1)C(=O)O
• InChI: InChI=1S/C28H37NO6/c1-3-33-26(27(30)31)19-22-13-15-24(16-14-22)34-18-17-29(20-23-10-5-4-6-11-23)28(32)35-25-12-8-7-9-21(25)2/h7-9,12-16,23,26H,3-6,10-11,17-20H2,1-2H3,(H,30,31)
• InChIKey: VKVXCNIQICLECZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• 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-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231716) is 3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CCCCC2)C(=O)Oc2ccccc2C)cc1)C(=O)O.

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

The InChIKey is VKVXCNIQICLECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO6/c1-3-33-26(27(30)31)19-22-13-15-24(16-14-22)34-18-17-29(20-23-10-5-4-6-11-23)28(32)35-25-12-8-7-9-21(25)2/h7-9,12-16,23,26H,3-6,10-11,17-20H2,1-2H3,(H,30,31).

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

3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 483.61 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).