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

C26H35FN2O5 — CID 22231225

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

2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231225) has the molecular formula C26H35FN2O5 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231225
• Molecular Formula: C26H35FN2O5
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)Nc2cccc(F)c2)cc1)C(=O)O
• InChI: InChI=1S/C26H35FN2O5/c1-4-33-24(25(30)31)17-20-10-12-23(13-11-20)34-16-15-29(14-6-7-19(2)3)26(32)28-22-9-5-8-21(27)18-22/h5,8-13,18-19,24H,4,6-7,14-17H2,1-3H3,(H,28,32)(H,30,31)
• InChIKey: AZTANPHWVFFQJP-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid (CID 22231225) is 2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)Nc2cccc(F)c2)cc1)C(=O)O.

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

The InChIKey is AZTANPHWVFFQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O5/c1-4-33-24(25(30)31)17-20-10-12-23(13-11-20)34-16-15-29(14-6-7-19(2)3)26(32)28-22-9-5-8-21(27)18-22/h5,8-13,18-19,24H,4,6-7,14-17H2,1-3H3,(H,28,32)(H,30,31).

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

2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 474.57 g/mol, XLogP of 5.21, 14 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-[(3-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).