3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C29H42N2O5 — CID 22233121

About 3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233121) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is 3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233121
• Molecular Formula: C29H42N2O5
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.31
• IUPAC Name: 3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCc2ccccc2)C(=O)NCC(C)(C)C)cc1)C(=O)O
• InChI: InChI=1S/C29H42N2O5/c1-5-35-26(27(32)33)21-24-14-16-25(17-15-24)36-20-19-31(28(34)30-22-29(2,3)4)18-10-9-13-23-11-7-6-8-12-23/h6-8,11-12,14-17,26H,5,9-10,13,18-22H2,1-4H3,(H,30,34)(H,32,33)
• InChIKey: GWKWRIMBAVMDJG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233121) is 3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCc2ccccc2)C(=O)NCC(C)(C)C)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is GWKWRIMBAVMDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-5-35-26(27(32)33)21-24-14-16-25(17-15-24)36-20-19-31(28(34)30-22-29(2,3)4)18-10-9-13-23-11-7-6-8-12-23/h6-8,11-12,14-17,26H,5,9-10,13,18-22H2,1-4H3,(H,30,34)(H,32,33).

What are the key properties of 3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 498.66 g/mol, XLogP of 5.18, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).