3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

C32H32N2O5S — CID 69428331

About 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69428331) has the molecular formula C32H32N2O5S and a molecular weight of 556.68 g/mol. Its IUPAC name is 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69428331
• Molecular Formula: C32H32N2O5S
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.20
• IUPAC Name: 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: CCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N(C)c1cccs1
• InChI: InChI=1S/C32H32N2O5S/c1-3-39-28-16-9-4-11-23(28)18-20-34(21-19-30(35)36)32(38)27-15-8-6-13-25(27)24-12-5-7-14-26(24)31(37)33(2)29-17-10-22-40-29/h4-17,22H,3,18-21H2,1-2H3,(H,35,36)
• InChIKey: NSYLWTDXCKAJRY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69428331) is 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is CCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N(C)c1cccs1.

What is the InChIKey of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is NSYLWTDXCKAJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O5S/c1-3-39-28-16-9-4-11-23(28)18-20-34(21-19-30(35)36)32(38)27-15-8-6-13-25(27)24-12-5-7-14-26(24)31(37)33(2)29-17-10-22-40-29/h4-17,22H,3,18-21H2,1-2H3,(H,35,36).

What are the key properties of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 556.68 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69428331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).