2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid

C33H34N2O5 — CID 10030159

About 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid

2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 10030159) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 10030159
• Molecular Formula: C33H34N2O5
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.25
• IUPAC Name: 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CC(C)c1ccc(OC(C)(Cc2ccc(OCCNC(=O)c3ccc(-c4ccccn4)cc3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C33H34N2O5/c1-23(2)25-13-17-29(18-14-25)40-33(3,32(37)38)22-24-7-15-28(16-8-24)39-21-20-35-31(36)27-11-9-26(10-12-27)30-6-4-5-19-34-30/h4-19,23H,20-22H2,1-3H3,(H,35,36)(H,37,38)
• InChIKey: QJGCUBWHLHIKLE-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid (CID 10030159) is 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid is CC(C)c1ccc(OC(C)(Cc2ccc(OCCNC(=O)c3ccc(-c4ccccn4)cc3)cc2)C(=O)O)cc1.

What is the InChIKey of 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is QJGCUBWHLHIKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-23(2)25-13-17-29(18-14-25)40-33(3,32(37)38)22-24-7-15-28(16-8-24)39-21-20-35-31(36)27-11-9-26(10-12-27)30-6-4-5-19-34-30/h4-19,23H,20-22H2,1-3H3,(H,35,36)(H,37,38).

What are the key properties of 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid?

2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 538.64 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10030159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).