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

C24H39NO6 — CID 22233587

IUPAC2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCC
InChIInChI=1S/C24H39NO6/c1-4-7-8-9-10-11-16-25(24(28)30-6-3)17-18-31-21-14-12-20(13-15-21)19-22(23(26)27)29-5-2/h12-15,22H,4-11,16-19H2,1-3H3,(H,26,27)
InChIKeyYXNABVCFIHUWKZ-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.92
Rot. Bonds17

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

2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233587) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22233587
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCC
InChIInChI=1S/C24H39NO6/c1-4-7-8-9-10-11-16-25(24(28)30-6-3)17-18-31-21-14-12-20(13-15-21)19-22(23(26)27)29-5-2/h12-15,22H,4-11,16-19H2,1-3H3,(H,26,27)
InChIKeyYXNABVCFIHUWKZ-UHFFFAOYSA-N
XLogP4.92
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.92
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(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
(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-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
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(octyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid (CID 22233587) is 2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid is CCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCC.
What is the InChIKey of 2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is YXNABVCFIHUWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO6/c1-4-7-8-9-10-11-16-25(24(28)30-6-3)17-18-31-21-14-12-20(13-15-21)19-22(23(26)27)29-5-2/h12-15,22H,4-11,16-19H2,1-3H3,(H,26,27).
What are the key properties of 2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 437.58 g/mol, XLogP of 4.92, 17 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(octyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).