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

C33H31FN2O5 — CID 69434193

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

3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69434193) has the molecular formula C33H31FN2O5 and a molecular weight of 554.62 g/mol. Its IUPAC name is 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69434193
• Molecular Formula: C33H31FN2O5
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.22
• IUPAC Name: 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
• SMILES: COc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C33H31FN2O5/c1-41-30-13-7-2-8-24(30)18-20-36(21-19-31(37)38)33(40)29-12-6-4-10-27(29)26-9-3-5-11-28(26)32(39)35-22-23-14-16-25(34)17-15-23/h2-17H,18-22H2,1H3,(H,35,39)(H,37,38)
• InChIKey: WIMSALNOYDXDCB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid (CID 69434193) is 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid is COc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1.

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

The InChIKey is WIMSALNOYDXDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN2O5/c1-41-30-13-7-2-8-24(30)18-20-36(21-19-31(37)38)33(40)29-12-6-4-10-27(29)26-9-3-5-11-28(26)32(39)35-22-23-14-16-25(34)17-15-23/h2-17H,18-22H2,1H3,(H,35,39)(H,37,38).

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

3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 554.62 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69434193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).