2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid

C35H34N2O5S — CID 69144124

About 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid (PubChem CID 69144124) has the molecular formula C35H34N2O5S and a molecular weight of 594.73 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69144124
• Molecular Formula: C35H34N2O5S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.22
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid
• SMILES: C=C(C)C(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccc(SC)cc1
• InChI: InChI=1S/C35H34N2O5S/c1-24(2)34(39)37(27-15-19-29(43-3)20-16-27)21-22-42-28-17-13-25(14-18-28)23-32(35(40)41)36-31-12-8-7-11-30(31)33(38)26-9-5-4-6-10-26/h4-20,32,36H,1,21-23H2,2-3H3,(H,40,41)
• InChIKey: IZUXZRVSDPWQQJ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid (CID 69144124) is 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid is C=C(C)C(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccc(SC)cc1.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid?

The InChIKey is IZUXZRVSDPWQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O5S/c1-24(2)34(39)37(27-15-19-29(43-3)20-16-27)21-22-42-28-17-13-25(14-18-28)23-32(35(40)41)36-31-12-8-7-11-30(31)33(38)26-9-5-4-6-10-26/h4-20,32,36H,1,21-23H2,2-3H3,(H,40,41).

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

2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid has a molecular weight of 594.73 g/mol, XLogP of 6.74, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69144124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).