2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid

C35H36N2O6 — CID 174536359

About 2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid

2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid (PubChem CID 174536359) has the molecular formula C35H36N2O6 and a molecular weight of 580.68 g/mol. Its IUPAC name is 2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
• PubChem CID: 174536359
• Molecular Formula: C35H36N2O6
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.26
• IUPAC Name: 2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
• SMILES: CCCC(=O)c1ccccc1NCCCOc1ccc(CC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C35H36N2O6/c1-2-11-32(38)28-14-6-7-15-29(28)36-22-10-23-42-27-20-18-25(19-21-27)24-31(34(39)40)37-30-16-8-9-17-33(30)43-35(41)26-12-4-3-5-13-26/h3-9,12-21,31,36-37H,2,10-11,22-24H2,1H3,(H,39,40)
• InChIKey: AEKSXDPDNRBIPQ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid (CID 174536359) is 2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid is CCCC(=O)c1ccccc1NCCCOc1ccc(CC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of 2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid?

The InChIKey is AEKSXDPDNRBIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O6/c1-2-11-32(38)28-14-6-7-15-29(28)36-22-10-23-42-27-20-18-25(19-21-27)24-31(34(39)40)37-30-16-8-9-17-33(30)43-35(41)26-12-4-3-5-13-26/h3-9,12-21,31,36-37H,2,10-11,22-24H2,1H3,(H,39,40).

What are the key properties of 2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid?

2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid has a molecular weight of 580.68 g/mol, XLogP of 6.88, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 174536359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).