3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C24H39NO6 — CID 22229809

IUPAC3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC(CC)CC
InChIInChI=1S/C24H39NO6/c1-5-9-15-31-24(28)25(18-19(6-2)7-3)14-16-30-21-12-10-20(11-13-21)17-22(23(26)27)29-8-4/h10-13,19,22H,5-9,14-18H2,1-4H3,(H,26,27)
InChIKeyYQURYKWODDTEEB-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.77
Rot. Bonds16

About 3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229809) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is 3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22229809
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC(CC)CC
InChIInChI=1S/C24H39NO6/c1-5-9-15-31-24(28)25(18-19(6-2)7-3)14-16-30-21-12-10-20(11-13-21)17-22(23(26)27)29-8-4/h10-13,19,22H,5-9,14-18H2,1-4H3,(H,26,27)
InChIKeyYQURYKWODDTEEB-UHFFFAOYSA-N
XLogP4.77
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230559
2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231002
3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232303
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-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234451
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233136
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22232901
2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231266
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid
CID 22230473

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229809) is 3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CC(CC)CC.
What is the InChIKey of 3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is YQURYKWODDTEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO6/c1-5-9-15-31-24(28)25(18-19(6-2)7-3)14-16-30-21-12-10-20(11-13-21)17-22(23(26)27)29-8-4/h10-13,19,22H,5-9,14-18H2,1-4H3,(H,26,27).
What are the key properties of 3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 437.58 g/mol, XLogP of 4.77, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).