3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid

C34H34N2O6 — CID 69430026

About 3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69430026) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69430026
• Molecular Formula: C34H34N2O6
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.24
• IUPAC Name: 3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: COc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2ccccc2OC)cc1
• InChI: InChI=1S/C34H34N2O6/c1-41-26-17-15-24(16-18-26)19-21-36(22-20-32(37)38)34(40)30-13-7-5-11-28(30)27-10-4-6-12-29(27)33(39)35-23-25-9-3-8-14-31(25)42-2/h3-18H,19-23H2,1-2H3,(H,35,39)(H,37,38)
• InChIKey: FJDYERQUJPLXCA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69430026) is 3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is COc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2ccccc2OC)cc1.

What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is FJDYERQUJPLXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-41-26-17-15-24(16-18-26)19-21-36(22-20-32(37)38)34(40)30-13-7-5-11-28(30)27-10-4-6-12-29(27)33(39)35-23-25-9-3-8-14-31(25)42-2/h3-18H,19-23H2,1-2H3,(H,35,39)(H,37,38).

What are the key properties of 3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 566.65 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69430026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).