2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid

C29H42N2O6 — CID 22232444

About 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22232444) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232444
• Molecular Formula: C29H42N2O6
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.30
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C29H42N2O6/c1-4-6-7-8-9-12-19-31(29(34)30-25-13-10-11-14-26(25)35-3)20-21-37-24-17-15-23(16-18-24)22-27(28(32)33)36-5-2/h10-11,13-18,27H,4-9,12,19-22H2,1-3H3,(H,30,34)(H,32,33)
• InChIKey: MJNLUFXXAIFZIG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid (CID 22232444) is 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid is CCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccccc1OC.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is MJNLUFXXAIFZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-4-6-7-8-9-12-19-31(29(34)30-25-13-10-11-14-26(25)35-3)20-21-37-24-17-15-23(16-18-24)22-27(28(32)33)36-5-2/h10-11,13-18,27H,4-9,12,19-22H2,1-3H3,(H,30,34)(H,32,33).

What are the key properties of 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 514.66 g/mol, XLogP of 6.00, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).