2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid

C22H36N2O5 — CID 22233136

IUPAC2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCNC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC(CC)CC
InChIInChI=1S/C22H36N2O5/c1-5-17(6-2)16-24(22(27)23-7-3)13-14-29-19-11-9-18(10-12-19)15-20(21(25)26)28-8-4/h9-12,17,20H,5-8,13-16H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyCZUCIOZCDOVJCR-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.57
Rot. Bonds14

About 2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233136) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22233136
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Name2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCNC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC(CC)CC
InChIInChI=1S/C22H36N2O5/c1-5-17(6-2)16-24(22(27)23-7-3)13-14-29-19-11-9-18(10-12-19)15-20(21(25)26)28-8-4/h9-12,17,20H,5-8,13-16H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyCZUCIOZCDOVJCR-UHFFFAOYSA-N
XLogP3.57
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[cyclopentylcarbamoyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230172
2-ethoxy-3-[4-[2-[propylcarbamoyl(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22233652
3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232362
3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229809
3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234582
2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231266
2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231002
2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22231065
3-[4-[2-[2,2-dimethylpropylcarbamoyl(3-methylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233327
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-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231026

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (CID 22233136) is 2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is CCNC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC(CC)CC.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is CZUCIOZCDOVJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-5-17(6-2)16-24(22(27)23-7-3)13-14-29-19-11-9-18(10-12-19)15-20(21(25)26)28-8-4/h9-12,17,20H,5-8,13-16H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of 2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 408.54 g/mol, XLogP of 3.57, 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-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).