2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid

C31H36N2O5 — CID 69127288

About 2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 69127288) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69127288
• Molecular Formula: C31H36N2O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.26
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)C(=O)C(C)(C)C
• InChI: InChI=1S/C31H36N2O5/c1-5-33(30(37)31(2,3)4)19-20-38-24-17-15-22(16-18-24)21-27(29(35)36)32-26-14-10-9-13-25(26)28(34)23-11-7-6-8-12-23/h6-18,27,32H,5,19-21H2,1-4H3,(H,35,36)
• InChIKey: VKKGVHNVRGQBAA-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid (CID 69127288) is 2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid is CCN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)C(=O)C(C)(C)C.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is VKKGVHNVRGQBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-5-33(30(37)31(2,3)4)19-20-38-24-17-15-22(16-18-24)21-27(29(35)36)32-26-14-10-9-13-25(26)28(34)23-11-7-6-8-12-23/h6-18,27,32H,5,19-21H2,1-4H3,(H,35,36).

What are the key properties of 2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid?

2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 516.64 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).