2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid

C26H35NO7 — CID 22231869

IUPAC2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
SMILESCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C26H35NO7/c1-4-6-7-16-27(26(30)34-23-14-12-21(31-3)13-15-23)17-18-33-22-10-8-20(9-11-22)19-24(25(28)29)32-5-2/h8-15,24H,4-7,16-19H2,1-3H3,(H,28,29)
InChIKeyYBGRVRMLIVRFOL-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.80
Rot. Bonds15

About 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22231869) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
PubChem CID22231869
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Name2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
SMILESCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C26H35NO7/c1-4-6-7-16-27(26(30)34-23-14-12-21(31-3)13-15-23)17-18-33-22-10-8-20(9-11-22)19-24(25(28)29)32-5-2/h8-15,24H,4-7,16-19H2,1-3H3,(H,28,29)
InChIKeyYBGRVRMLIVRFOL-UHFFFAOYSA-N
XLogP4.80
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
CID 22231881
3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234097
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22234124
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230761
(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22230124
3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232193

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid (CID 22231869) is 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid is CCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is YBGRVRMLIVRFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO7/c1-4-6-7-16-27(26(30)34-23-14-12-21(31-3)13-15-23)17-18-33-22-10-8-20(9-11-22)19-24(25(28)29)32-5-2/h8-15,24H,4-7,16-19H2,1-3H3,(H,28,29).
What are the key properties of 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 473.57 g/mol, XLogP of 4.80, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).