2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid

C24H39NO8 — CID 22230473

IUPAC2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCCOC
InChIInChI=1S/C24H39NO8/c1-4-6-7-14-30-15-12-25(24(28)33-18-17-29-3)13-16-32-21-10-8-20(9-11-21)19-22(23(26)27)31-5-2/h8-11,22H,4-7,12-19H2,1-3H3,(H,26,27)
InChIKeyPHGOBVXJXHXRLT-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.39
Rot. Bonds19

About 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230473) has the molecular formula C24H39NO8 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22230473
Molecular FormulaC24H39NO8
Molecular Weight469.58 g/mol
Exact Mass469.27
IUPAC Name2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCCOC
InChIInChI=1S/C24H39NO8/c1-4-6-7-14-30-15-12-25(24(28)33-18-17-29-3)13-16-32-21-10-8-20(9-11-21)19-22(23(26)27)31-5-2/h8-11,22H,4-7,12-19H2,1-3H3,(H,26,27)
InChIKeyPHGOBVXJXHXRLT-UHFFFAOYSA-N
XLogP3.39
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
CID 22234135
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232309
3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232225
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
3-[4-[2-[butan-2-yloxycarbonyl(2-butoxyethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234136
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22230307
3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233271
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232303
3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232479

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid (CID 22230473) is 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid is CCCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCCOC.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is PHGOBVXJXHXRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO8/c1-4-6-7-14-30-15-12-25(24(28)33-18-17-29-3)13-16-32-21-10-8-20(9-11-21)19-22(23(26)27)31-5-2/h8-11,22H,4-7,12-19H2,1-3H3,(H,26,27).
What are the key properties of 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 469.58 g/mol, XLogP of 3.39, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).