2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid

C33H38N2O6 — CID 174523043

About 2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid

2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid (PubChem CID 174523043) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid
• PubChem CID: 174523043
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: 2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid
• SMILES: CC(C)(CC1CC1)C(=O)NCCCOc1ccc(CC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C33H38N2O6/c1-33(2,22-24-13-14-24)32(39)34-19-8-20-40-26-17-15-23(16-18-26)21-28(30(36)37)35-27-11-6-7-12-29(27)41-31(38)25-9-4-3-5-10-25/h3-7,9-12,15-18,24,28,35H,8,13-14,19-22H2,1-2H3,(H,34,39)(H,36,37)
• InChIKey: WXPISCPUWAYDNW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid (CID 174523043) is 2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid is CC(C)(CC1CC1)C(=O)NCCCOc1ccc(CC(Nc2ccccc2OC(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of 2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid?

The InChIKey is WXPISCPUWAYDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-33(2,22-24-13-14-24)32(39)34-19-8-20-40-26-17-15-23(16-18-26)21-28(30(36)37)35-27-11-6-7-12-29(27)41-31(38)25-9-4-3-5-10-25/h3-7,9-12,15-18,24,28,35H,8,13-14,19-22H2,1-2H3,(H,34,39)(H,36,37).

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

2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid has a molecular weight of 558.68 g/mol, XLogP of 5.72, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 174523043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).