3-[4-[2-[2,2-dimethylpropoxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C28H38FNO7 — CID 22231518

About 3-[4-[2-[2,2-dimethylpropoxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2,2-dimethylpropoxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231518) has the molecular formula C28H38FNO7 and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[4-[2-[2,2-dimethylpropoxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2,2-dimethylpropoxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231518
• Molecular Formula: C28H38FNO7
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: 3-[4-[2-[2,2-dimethylpropoxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCc2ccc(F)cc2)C(=O)OCC(C)(C)C)cc1)C(=O)O
• InChI: InChI=1S/C28H38FNO7/c1-5-35-25(26(31)32)18-21-8-12-24(13-9-21)36-17-15-30(27(33)37-20-28(2,3)4)14-16-34-19-22-6-10-23(29)11-7-22/h6-13,25H,5,14-20H2,1-4H3,(H,31,32)
• InChIKey: XJGMGTGTCLFGHR-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.94
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 3-[4-[2-[2,2-dimethylpropoxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2,2-dimethylpropoxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231518) is 3-[4-[2-[2,2-dimethylpropoxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

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

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

The InChIKey is XJGMGTGTCLFGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO7/c1-5-35-25(26(31)32)18-21-8-12-24(13-9-21)36-17-15-30(27(33)37-20-28(2,3)4)14-16-34-19-22-6-10-23(29)11-7-22/h6-13,25H,5,14-20H2,1-4H3,(H,31,32).

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

3-[4-[2-[2,2-dimethylpropoxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 519.61 g/mol, XLogP of 4.94, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2,2-dimethylpropoxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).