3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid

C33H31N3O6 — CID 54243240

About 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid

3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid (PubChem CID 54243240) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid
• PubChem CID: 54243240
• Molecular Formula: C33H31N3O6
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.22
• IUPAC Name: 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid
• SMILES: COc1cccc(C(=O)c2ccccc2NC(Cc2ccc(OCCNCc3nc4ccccc4o3)cc2)C(=O)O)c1
• InChI: InChI=1S/C33H31N3O6/c1-40-25-8-6-7-23(20-25)32(37)26-9-2-3-10-27(26)35-29(33(38)39)19-22-13-15-24(16-14-22)41-18-17-34-21-31-36-28-11-4-5-12-30(28)42-31/h2-16,20,29,34-35H,17-19,21H2,1H3,(H,38,39)
• InChIKey: QRLZKHFBBFSRDE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 122.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid?

The IUPAC name of 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid (CID 54243240) is 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid.

What is the SMILES notation for 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid?

The canonical SMILES for 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid is COc1cccc(C(=O)c2ccccc2NC(Cc2ccc(OCCNCc3nc4ccccc4o3)cc2)C(=O)O)c1.

What is the InChIKey of 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid?

The InChIKey is QRLZKHFBBFSRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6/c1-40-25-8-6-7-23(20-25)32(37)26-9-2-3-10-27(26)35-29(33(38)39)19-22-13-15-24(16-14-22)41-18-17-34-21-31-36-28-11-4-5-12-30(28)42-31/h2-16,20,29,34-35H,17-19,21H2,1H3,(H,38,39).

What are the key properties of 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid?

3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid has a molecular weight of 565.63 g/mol, XLogP of 5.34, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid is sourced from PubChem (CID 54243240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).