2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid

C27H38N2O6 — CID 22234142

About 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22234142) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22234142
• Molecular Formula: C27H38N2O6
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.27
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C27H38N2O6/c1-5-7-8-15-29(27(32)28-23-18-20(3)9-14-24(23)33-4)16-17-35-22-12-10-21(11-13-22)19-25(26(30)31)34-6-2/h9-14,18,25H,5-8,15-17,19H2,1-4H3,(H,28,32)(H,30,31)
• InChIKey: BOBAETKRIWUVJA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	5.14
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-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid (CID 22234142) is 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid is CCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cc(C)ccc1OC.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is BOBAETKRIWUVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-5-7-8-15-29(27(32)28-23-18-20(3)9-14-24(23)33-4)16-17-35-22-12-10-21(11-13-22)19-25(26(30)31)34-6-2/h9-14,18,25H,5-8,15-17,19H2,1-4H3,(H,28,32)(H,30,31).

What are the key properties of 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 486.61 g/mol, XLogP of 5.14, 15 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-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).