(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid

C34H31N3O4 — CID 10554575

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10554575) has the molecular formula C34H31N3O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 10554575
• Molecular Formula: C34H31N3O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.23
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid
• SMILES: Cc1cc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C34H31N3O4/c1-24-22-31(26-10-4-2-5-11-26)36-37(24)20-21-41-28-18-16-25(17-19-28)23-32(34(39)40)35-30-15-9-8-14-29(30)33(38)27-12-6-3-7-13-27/h2-19,22,32,35H,20-21,23H2,1H3,(H,39,40)/t32-/m0/s1
• InChIKey: OBEYMPYDVQYKGH-YTTGMZPUSA-N
• XLogP: 6.28
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	6.28
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-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid (CID 10554575) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid is Cc1cc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is OBEYMPYDVQYKGH-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H31N3O4/c1-24-22-31(26-10-4-2-5-11-26)36-37(24)20-21-41-28-18-16-25(17-19-28)23-32(34(39)40)35-30-15-9-8-14-29(30)33(38)27-12-6-3-7-13-27/h2-19,22,32,35H,20-21,23H2,1H3,(H,39,40)/t32-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 545.64 g/mol, XLogP of 6.28, 12 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-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10554575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).