2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid

C28H39FN2O5 — CID 22234491

About 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22234491) has the molecular formula C28H39FN2O5 and a molecular weight of 502.63 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22234491
• Molecular Formula: C28H39FN2O5
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.28
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCC(CCC)CN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C28H39FN2O5/c1-4-9-22(10-5-2)20-31(28(34)30-25-12-8-7-11-24(25)29)17-18-36-23-15-13-21(14-16-23)19-26(27(32)33)35-6-3/h7-8,11-16,22,26H,4-6,9-10,17-20H2,1-3H3,(H,30,34)(H,32,33)
• InChIKey: IKOKKZMTJRUNMX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid (CID 22234491) is 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid is CCCC(CCC)CN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccccc1F.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is IKOKKZMTJRUNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN2O5/c1-4-9-22(10-5-2)20-31(28(34)30-25-12-8-7-11-24(25)29)17-18-36-23-15-13-21(14-16-23)19-26(27(32)33)35-6-3/h7-8,11-16,22,26H,4-6,9-10,17-20H2,1-3H3,(H,30,34)(H,32,33).

What are the key properties of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 502.63 g/mol, XLogP of 5.99, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).