(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid

C36H38N2O6 — CID 69127958

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid (PubChem CID 69127958) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69127958
• Molecular Formula: C36H38N2O6
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.27
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid
• SMILES: COc1cccc(N(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)C(=O)C(C)(C)C)c1
• InChI: InChI=1S/C36H38N2O6/c1-36(2,3)35(42)38(27-13-10-14-29(24-27)43-4)21-22-44-28-19-17-25(18-20-28)23-32(34(40)41)37-31-16-9-8-15-30(31)33(39)26-11-6-5-7-12-26/h5-20,24,32,37H,21-23H2,1-4H3,(H,40,41)/t32-/m0/s1
• InChIKey: OENWCDNJCBOQAR-YTTGMZPUSA-N
• XLogP: 6.49
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid (CID 69127958) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid is COc1cccc(N(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)C(=O)C(C)(C)C)c1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid?

The InChIKey is OENWCDNJCBOQAR-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-36(2,3)35(42)38(27-13-10-14-29(24-27)43-4)21-22-44-28-19-17-25(18-20-28)23-32(34(40)41)37-31-16-9-8-15-30(31)33(39)26-11-6-5-7-12-26/h5-20,24,32,37H,21-23H2,1-4H3,(H,40,41)/t32-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid has a molecular weight of 594.71 g/mol, XLogP of 6.49, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-methoxyanilino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).