3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid

C36H38N2O6 — CID 69430457

About 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid

3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69430457) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69430457
• Molecular Formula: C36H38N2O6
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.27
• IUPAC Name: 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid
• SMILES: CCOc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)Cc2ccccc2)cc1OC
• InChI: InChI=1S/C36H38N2O6/c1-4-44-32-19-18-26(24-33(32)43-3)20-22-38(23-21-34(39)40)36(42)31-17-11-9-15-29(31)28-14-8-10-16-30(28)35(41)37(2)25-27-12-6-5-7-13-27/h5-19,24H,4,20-23,25H2,1-3H3,(H,39,40)
• InChIKey: ZRYXPGXMWSHYMI-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• 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	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid (CID 69430457) is 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid is CCOc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)Cc2ccccc2)cc1OC.

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

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

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

3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 594.71 g/mol, XLogP of 6.19, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69430457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).