2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid

C26H36N2O6 — CID 22231026

IUPAC2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCNC(=O)N(CCCOc1ccccc1)CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C26H36N2O6/c1-3-15-27-26(31)28(16-8-18-33-22-9-6-5-7-10-22)17-19-34-23-13-11-21(12-14-23)20-24(25(29)30)32-4-2/h5-7,9-14,24H,3-4,8,15-20H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyFYASWDXRYDBKST-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.99
Rot. Bonds16

About 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231026) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22231026
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCNC(=O)N(CCCOc1ccccc1)CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C26H36N2O6/c1-3-15-27-26(31)28(16-8-18-33-22-9-6-5-7-10-22)17-19-34-23-13-11-21(12-14-23)20-24(25(29)30)32-4-2/h5-7,9-14,24H,3-4,8,15-20H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyFYASWDXRYDBKST-UHFFFAOYSA-N
XLogP3.99
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22234494
2-ethoxy-3-[4-[2-[3-(4-fluorophenoxy)propyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233744
2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
CID 22232624
2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231636
3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230662
2-ethoxy-3-[4-[2-[propylcarbamoyl(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22233652
3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232747
3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232382
2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22230033
3-[4-[2-[4-cyclohexylbutyl(propylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231252
3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230528
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (CID 22231026) is 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is CCCNC(=O)N(CCCOc1ccccc1)CCOc1ccc(CC(OCC)C(=O)O)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is FYASWDXRYDBKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-3-15-27-26(31)28(16-8-18-33-22-9-6-5-7-10-22)17-19-34-23-13-11-21(12-14-23)20-24(25(29)30)32-4-2/h5-7,9-14,24H,3-4,8,15-20H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 472.58 g/mol, XLogP of 3.99, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).