2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid

C37H40N2O5 — CID 69127034

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

2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 69127034) has the molecular formula C37H40N2O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69127034
• Molecular Formula: C37H40N2O5
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.29
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CC(C)(C)CC(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)Cc1ccccc1
• InChI: InChI=1S/C37H40N2O5/c1-37(2,3)25-34(40)39(26-28-12-6-4-7-13-28)22-23-44-30-20-18-27(19-21-30)24-33(36(42)43)38-32-17-11-10-16-31(32)35(41)29-14-8-5-9-15-29/h4-21,33,38H,22-26H2,1-3H3,(H,42,43)
• InChIKey: CYMVIQUQYLEETH-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	6.87
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-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid (CID 69127034) is 2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid is CC(C)(C)CC(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)Cc1ccccc1.

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

The InChIKey is CYMVIQUQYLEETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O5/c1-37(2,3)25-34(40)39(26-28-12-6-4-7-13-28)22-23-44-30-20-18-27(19-21-30)24-33(36(42)43)38-32-17-11-10-16-31(32)35(41)29-14-8-5-9-15-29/h4-21,33,38H,22-26H2,1-3H3,(H,42,43).

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

2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 592.74 g/mol, XLogP of 6.87, 14 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-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).