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

C33H31N3O5 — CID 10650300

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

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methylbenzoyl)anilino]propanoic acid (PubChem CID 10650300) has the molecular formula C33H31N3O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methylbenzoyl)anilino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methylbenzoyl)anilino]propanoic acid
• PubChem CID: 10650300
• Molecular Formula: C33H31N3O5
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.23
• IUPAC Name: 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methylbenzoyl)anilino]propanoic acid
• SMILES: Cc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
• InChI: InChI=1S/C33H31N3O5/c1-22-9-3-4-10-25(22)31(37)26-11-5-6-12-27(26)34-29(32(38)39)21-23-15-17-24(18-16-23)40-20-19-36(2)33-35-28-13-7-8-14-30(28)41-33/h3-18,29,34H,19-21H2,1-2H3,(H,38,39)
• InChIKey: JKCJSSANBKMGDW-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-methylbenzoyl)anilino]propanoic acid?

The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methylbenzoyl)anilino]propanoic acid (CID 10650300) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methylbenzoyl)anilino]propanoic acid.

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

The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methylbenzoyl)anilino]propanoic acid is Cc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O.

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

The InChIKey is JKCJSSANBKMGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5/c1-22-9-3-4-10-25(22)31(37)26-11-5-6-12-27(26)34-29(32(38)39)21-23-15-17-24(18-16-23)40-20-19-36(2)33-35-28-13-7-8-14-30(28)41-33/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-(2-methylbenzoyl)anilino]propanoic acid?

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methylbenzoyl)anilino]propanoic acid has a molecular weight of 549.63 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methylbenzoyl)anilino]propanoic acid is sourced from PubChem (CID 10650300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).