3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid

C31H35NO4 — CID 132768260

About 3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid

3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid (PubChem CID 132768260) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is 3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid
• PubChem CID: 132768260
• Molecular Formula: C31H35NO4
• Molecular Weight: 485.62 g/mol
• Exact Mass: 485.26
• IUPAC Name: 3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid
• SMILES: CCc1ccc(CC2(C)Cc3cc(C(=O)N(CCCc4ccccc4)CCC(=O)O)ccc3O2)cc1
• InChI: InChI=1S/C31H35NO4/c1-3-23-11-13-25(14-12-23)21-31(2)22-27-20-26(15-16-28(27)36-31)30(35)32(19-17-29(33)34)18-7-10-24-8-5-4-6-9-24/h4-6,8-9,11-16,20H,3,7,10,17-19,21-22H2,1-2H3,(H,33,34)
• InChIKey: YMJRKSPBIJZSLL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid?

The IUPAC name of 3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid (CID 132768260) is 3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid.

What is the SMILES notation for 3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid?

The canonical SMILES for 3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid is CCc1ccc(CC2(C)Cc3cc(C(=O)N(CCCc4ccccc4)CCC(=O)O)ccc3O2)cc1.

What is the InChIKey of 3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid?

The InChIKey is YMJRKSPBIJZSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-3-23-11-13-25(14-12-23)21-31(2)22-27-20-26(15-16-28(27)36-31)30(35)32(19-17-29(33)34)18-7-10-24-8-5-4-6-9-24/h4-6,8-9,11-16,20H,3,7,10,17-19,21-22H2,1-2H3,(H,33,34).

What are the key properties of 3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid?

3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid has a molecular weight of 485.62 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-(3-phenylpropyl)amino]propanoic acid is sourced from PubChem (CID 132768260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).