2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid

C33H32N2O5 — CID 69125550

About 2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid (PubChem CID 69125550) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid
• PubChem CID: 69125550
• Molecular Formula: C33H32N2O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid
• SMILES: CC(C(=O)NCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1
• InChI: InChI=1S/C33H32N2O5/c1-23(25-10-4-2-5-11-25)32(37)34-20-21-40-27-18-16-24(17-19-27)22-30(33(38)39)35-29-15-9-8-14-28(29)31(36)26-12-6-3-7-13-26/h2-19,23,30,35H,20-22H2,1H3,(H,34,37)(H,38,39)
• InChIKey: GNBIGCQLSSDGAF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid (CID 69125550) is 2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid is CC(C(=O)NCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid?

The InChIKey is GNBIGCQLSSDGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-23(25-10-4-2-5-11-25)32(37)34-20-21-40-27-18-16-24(17-19-27)22-30(33(38)39)35-29-15-9-8-14-28(29)31(36)26-12-6-3-7-13-26/h2-19,23,30,35H,20-22H2,1H3,(H,34,37)(H,38,39).

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

2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid has a molecular weight of 536.63 g/mol, XLogP of 5.32, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[2-(2-phenylpropanoylamino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69125550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).