2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid

C35H36N2O5 — CID 69143955

About 2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid (PubChem CID 69143955) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
• PubChem CID: 69143955
• Molecular Formula: C35H36N2O5
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.26
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
• SMILES: CCCC(=O)c1ccccc1NCCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C35H36N2O5/c1-2-11-33(38)28-14-6-8-16-30(28)36-22-10-23-42-27-20-18-25(19-21-27)24-32(35(40)41)37-31-17-9-7-15-29(31)34(39)26-12-4-3-5-13-26/h3-9,12-21,32,36-37H,2,10-11,22-24H2,1H3,(H,40,41)
• InChIKey: MNPROAJEIDALHQ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	6.89
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-(2-butanoylanilino)propoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid (CID 69143955) is 2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid is CCCC(=O)c1ccccc1NCCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.

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

The InChIKey is MNPROAJEIDALHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-2-11-33(38)28-14-6-8-16-30(28)36-22-10-23-42-27-20-18-25(19-21-27)24-32(35(40)41)37-31-17-9-7-15-29(31)34(39)26-12-4-3-5-13-26/h3-9,12-21,32,36-37H,2,10-11,22-24H2,1H3,(H,40,41).

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

2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid has a molecular weight of 564.68 g/mol, XLogP of 6.89, 16 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-(2-butanoylanilino)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69143955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).