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

C30H27N3O5S — CID 10506648

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

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(thiophene-3-carbonyl)anilino]propanoic acid (PubChem CID 10506648) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(thiophene-3-carbonyl)anilino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(thiophene-3-carbonyl)anilino]propanoic acid
• PubChem CID: 10506648
• Molecular Formula: C30H27N3O5S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.17
• IUPAC Name: 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(thiophene-3-carbonyl)anilino]propanoic acid
• SMILES: CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccsc2)C(=O)O)cc1)c1nc2ccccc2o1
• InChI: InChI=1S/C30H27N3O5S/c1-33(30-32-25-8-4-5-9-27(25)38-30)15-16-37-22-12-10-20(11-13-22)18-26(29(35)36)31-24-7-3-2-6-23(24)28(34)21-14-17-39-19-21/h2-14,17,19,26,31H,15-16,18H2,1H3,(H,35,36)
• InChIKey: MTJGDVOVFAJDIN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.74
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-(thiophene-3-carbonyl)anilino]propanoic acid?

The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(thiophene-3-carbonyl)anilino]propanoic acid (CID 10506648) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(thiophene-3-carbonyl)anilino]propanoic acid.

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

The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(thiophene-3-carbonyl)anilino]propanoic acid is CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccsc2)C(=O)O)cc1)c1nc2ccccc2o1.

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

The InChIKey is MTJGDVOVFAJDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S/c1-33(30-32-25-8-4-5-9-27(25)38-30)15-16-37-22-12-10-20(11-13-22)18-26(29(35)36)31-24-7-3-2-6-23(24)28(34)21-14-17-39-19-21/h2-14,17,19,26,31H,15-16,18H2,1H3,(H,35,36).

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

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(thiophene-3-carbonyl)anilino]propanoic acid has a molecular weight of 541.63 g/mol, XLogP of 5.74, 12 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-(thiophene-3-carbonyl)anilino]propanoic acid is sourced from PubChem (CID 10506648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).