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

C23H38N2O6 — CID 22234494

IUPAC2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCNC(=O)N(CCCOCCC)CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C23H38N2O6/c1-4-12-24-23(28)25(13-7-16-29-15-5-2)14-17-31-20-10-8-19(9-11-20)18-21(22(26)27)30-6-3/h8-11,21H,4-7,12-18H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyRWBNJJLQGYSACT-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.34
Rot. Bonds17

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

2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22234494) has the molecular formula C23H38N2O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22234494
Molecular FormulaC23H38N2O6
Molecular Weight438.57 g/mol
Exact Mass438.27
IUPAC Name2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCNC(=O)N(CCCOCCC)CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C23H38N2O6/c1-4-12-24-23(28)25(13-7-16-29-15-5-2)14-17-31-20-10-8-19(9-11-20)18-21(22(26)27)30-6-3/h8-11,21H,4-7,12-18H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyRWBNJJLQGYSACT-UHFFFAOYSA-N
XLogP3.34
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.34
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-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231026
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-(4-fluorophenoxy)propyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233744
2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22229718
2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22229911
3-[4-[2-[4-cyclohexylbutyl(propylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231252
3-[4-[2-[(4-chlorophenyl)carbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230381
3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233013
2-ethoxy-3-[4-[2-[propylcarbamoyl(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22233652
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-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230528

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (CID 22234494) is 2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is CCCNC(=O)N(CCCOCCC)CCOc1ccc(CC(OCC)C(=O)O)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is RWBNJJLQGYSACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O6/c1-4-12-24-23(28)25(13-7-16-29-15-5-2)14-17-31-20-10-8-19(9-11-20)18-21(22(26)27)30-6-3/h8-11,21H,4-7,12-18H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[3-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 438.57 g/mol, XLogP of 3.34, 17 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-propoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).