2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid

C25H33NO6 — CID 22231598

About 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231598) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231598
• Molecular Formula: C25H33NO6
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.23
• IUPAC Name: 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC(C)C)C(=O)Oc2cccc(C)c2)cc1)C(=O)O
• InChI: InChI=1S/C25H33NO6/c1-5-30-23(24(27)28)16-20-9-11-21(12-10-20)31-14-13-26(17-18(2)3)25(29)32-22-8-6-7-19(4)15-22/h6-12,15,18,23H,5,13-14,16-17H2,1-4H3,(H,27,28)
• InChIKey: XUMFQEFGIMRZLN-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid (CID 22231598) is 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CC(C)C)C(=O)Oc2cccc(C)c2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is XUMFQEFGIMRZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6/c1-5-30-23(24(27)28)16-20-9-11-21(12-10-20)31-14-13-26(17-18(2)3)25(29)32-22-8-6-7-19(4)15-22/h6-12,15,18,23H,5,13-14,16-17H2,1-4H3,(H,27,28).

What are the key properties of 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 443.54 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).