2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid

C30H36N2O6 — CID 22234057

About 2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22234057) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22234057
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: 2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Nc2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C30H36N2O6/c1-2-37-28(29(33)34)22-24-14-16-27(17-15-24)38-21-19-32(30(35)31-26-12-7-4-8-13-26)18-9-20-36-23-25-10-5-3-6-11-25/h3-8,10-17,28H,2,9,18-23H2,1H3,(H,31,35)(H,33,34)
• InChIKey: DIDKBHRUJNWBQP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.24
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-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid (CID 22234057) is 2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Nc2ccccc2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is DIDKBHRUJNWBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-2-37-28(29(33)34)22-24-14-16-27(17-15-24)38-21-19-32(30(35)31-26-12-7-4-8-13-26)18-9-20-36-23-25-10-5-3-6-11-25/h3-8,10-17,28H,2,9,18-23H2,1H3,(H,31,35)(H,33,34).

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

2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 520.63 g/mol, XLogP of 5.24, 16 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-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).