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

C33H31N3O6 — CID 10840712

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

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methoxybenzoyl)anilino]propanoic acid (PubChem CID 10840712) 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-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methoxybenzoyl)anilino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methoxybenzoyl)anilino]propanoic acid
• PubChem CID: 10840712
• Molecular Formula: C33H31N3O6
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.22
• IUPAC Name: 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methoxybenzoyl)anilino]propanoic acid
• SMILES: COc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C33H31N3O6/c1-36(33-35-28-9-5-6-10-30(28)42-33)19-20-41-25-15-11-22(12-16-25)21-29(32(38)39)34-27-8-4-3-7-26(27)31(37)23-13-17-24(40-2)18-14-23/h3-18,29,34H,19-21H2,1-2H3,(H,38,39)
• InChIKey: PELMIODEAIEBCM-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 114.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methoxybenzoyl)anilino]propanoic acid?

The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methoxybenzoyl)anilino]propanoic acid (CID 10840712) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methoxybenzoyl)anilino]propanoic acid.

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

The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methoxybenzoyl)anilino]propanoic acid is COc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)cc1.

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

The InChIKey is PELMIODEAIEBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6/c1-36(33-35-28-9-5-6-10-30(28)42-33)19-20-41-25-15-11-22(12-16-25)21-29(32(38)39)34-27-8-4-3-7-26(27)31(37)23-13-17-24(40-2)18-14-23/h3-18,29,34H,19-21H2,1-2H3,(H,38,39).

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

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methoxybenzoyl)anilino]propanoic acid has a molecular weight of 565.63 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-methoxybenzoyl)anilino]propanoic acid is sourced from PubChem (CID 10840712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).