2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

C27H36FNO7 — CID 22230079

About 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230079) has the molecular formula C27H36FNO7 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22230079
• Molecular Formula: C27H36FNO7
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCc2ccc(F)cc2)C(=O)OCC(C)C)cc1)C(=O)O
• InChI: InChI=1S/C27H36FNO7/c1-4-34-25(26(30)31)17-21-7-11-24(12-8-21)35-16-14-29(27(32)36-18-20(2)3)13-15-33-19-22-5-9-23(28)10-6-22/h5-12,20,25H,4,13-19H2,1-3H3,(H,30,31)
• InChIKey: TXENIDNSSSAMDK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 22230079) is 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCOCc2ccc(F)cc2)C(=O)OCC(C)C)cc1)C(=O)O.

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

The InChIKey is TXENIDNSSSAMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO7/c1-4-34-25(26(30)31)17-21-7-11-24(12-8-21)35-16-14-29(27(32)36-18-20(2)3)13-15-33-19-22-5-9-23(28)10-6-22/h5-12,20,25H,4,13-19H2,1-3H3,(H,30,31).

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

2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 505.58 g/mol, XLogP of 4.55, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).