2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid

C21H33NO6 — CID 22231377

IUPAC2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCC
InChIInChI=1S/C21H33NO6/c1-4-7-8-13-22(21(25)27-6-3)14-15-28-18-11-9-17(10-12-18)16-19(20(23)24)26-5-2/h9-12,19H,4-8,13-16H2,1-3H3,(H,23,24)
InChIKeyAAHXAWQIBLJYMN-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.75
Rot. Bonds14

About 2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231377) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22231377
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Name2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCC
InChIInChI=1S/C21H33NO6/c1-4-7-8-13-22(21(25)27-6-3)14-15-28-18-11-9-17(10-12-18)16-19(20(23)24)26-5-2/h9-12,19H,4-8,13-16H2,1-3H3,(H,23,24)
InChIKeyAAHXAWQIBLJYMN-UHFFFAOYSA-N
XLogP3.75
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
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-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22229980
2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22234588
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22232901
3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234451

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid (CID 22231377) is 2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid is CCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCC.
What is the InChIKey of 2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is AAHXAWQIBLJYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO6/c1-4-7-8-13-22(21(25)27-6-3)14-15-28-18-11-9-17(10-12-18)16-19(20(23)24)26-5-2/h9-12,19H,4-8,13-16H2,1-3H3,(H,23,24).
What are the key properties of 2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.75, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).