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

C36H38N2O6 — CID 69427568

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

3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69427568) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69427568
• Molecular Formula: C36H38N2O6
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.27
• IUPAC Name: 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: CCOc1cc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(C)c2)ccc1OC
• InChI: InChI=1S/C36H38N2O6/c1-4-44-33-23-26(16-17-32(33)43-3)18-20-38(21-19-34(39)40)36(42)31-15-8-6-13-29(31)28-12-5-7-14-30(28)35(41)37-24-27-11-9-10-25(2)22-27/h5-17,22-23H,4,18-21,24H2,1-3H3,(H,37,41)(H,39,40)
• InChIKey: QCHWAQMARCWGKT-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69427568) is 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is CCOc1cc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(C)c2)ccc1OC.

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

The InChIKey is QCHWAQMARCWGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-4-44-33-23-26(16-17-32(33)43-3)18-20-38(21-19-34(39)40)36(42)31-15-8-6-13-29(31)28-12-5-7-14-30(28)35(41)37-24-27-11-9-10-25(2)22-27/h5-17,22-23H,4,18-21,24H2,1-3H3,(H,37,41)(H,39,40).

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

3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 594.71 g/mol, XLogP of 6.16, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69427568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).