2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid

C33H38N2O5 — CID 69127682

About 2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid (PubChem CID 69127682) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid
• PubChem CID: 69127682
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid
• SMILES: CCCC(=O)C1(CNCCCOc2ccc(CC(Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CC1
• InChI: InChI=1S/C33H38N2O5/c1-2-9-30(36)33(18-19-33)23-34-20-8-21-40-26-16-14-24(15-17-26)22-29(32(38)39)35-28-13-7-6-12-27(28)31(37)25-10-4-3-5-11-25/h3-7,10-17,29,34-35H,2,8-9,18-23H2,1H3,(H,38,39)
• InChIKey: XBLWEPKUCFYHIX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid (CID 69127682) is 2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid is CCCC(=O)C1(CNCCCOc2ccc(CC(Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CC1.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid?

The InChIKey is XBLWEPKUCFYHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-2-9-30(36)33(18-19-33)23-34-20-8-21-40-26-16-14-24(15-17-26)22-29(32(38)39)35-28-13-7-6-12-27(28)31(37)25-10-4-3-5-11-25/h3-7,10-17,29,34-35H,2,8-9,18-23H2,1H3,(H,38,39).

What are the key properties of 2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid?

2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid has a molecular weight of 542.68 g/mol, XLogP of 5.53, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[3-[(1-butanoylcyclopropyl)methylamino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).