3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H39NO7 — CID 22233271

IUPAC3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C25H39NO7/c1-3-5-16-30-17-14-26(25(29)33-22-8-6-7-9-22)15-18-32-21-12-10-20(11-13-21)19-23(24(27)28)31-4-2/h10-13,22-23H,3-9,14-19H2,1-2H3,(H,27,28)
InChIKeyQGFXCKAQHYMAHB-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.30
Rot. Bonds16

About 3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233271) has the molecular formula C25H39NO7 and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22233271
Molecular FormulaC25H39NO7
Molecular Weight465.59 g/mol
Exact Mass465.27
IUPAC Name3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C25H39NO7/c1-3-5-16-30-17-14-26(25(29)33-22-8-6-7-9-22)15-18-32-21-12-10-20(11-13-21)19-23(24(27)28)31-4-2/h10-13,22-23H,3-9,14-19H2,1-2H3,(H,27,28)
InChIKeyQGFXCKAQHYMAHB-UHFFFAOYSA-N
XLogP4.30
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)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-[cyclopentyloxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230630
3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234016
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231663
3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231617
3-[4-[2-[butan-2-yloxycarbonyl(2-butoxyethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234136
3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231678
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid
CID 22230473
3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232479
3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229438
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233271) is 3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OC1CCCC1.
What is the InChIKey of 3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is QGFXCKAQHYMAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO7/c1-3-5-16-30-17-14-26(25(29)33-22-8-6-7-9-22)15-18-32-21-12-10-20(11-13-21)19-23(24(27)28)31-4-2/h10-13,22-23H,3-9,14-19H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 465.59 g/mol, XLogP of 4.30, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).