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

C28H43NO6 — CID 22234016

IUPAC3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCC2CCCCC2)C(=O)OC2CCCC2)cc1)C(=O)O
InChIInChI=1S/C28H43NO6/c1-2-33-26(27(30)31)21-23-14-16-24(17-15-23)34-20-19-29(28(32)35-25-12-6-7-13-25)18-8-11-22-9-4-3-5-10-22/h14-17,22,25-26H,2-13,18-21H2,1H3,(H,30,31)
InChIKeyBUQUTKHNQLWPEO-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.84
Rot. Bonds14

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

3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234016) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is 3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22234016
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCC2CCCCC2)C(=O)OC2CCCC2)cc1)C(=O)O
InChIInChI=1S/C28H43NO6/c1-2-33-26(27(30)31)21-23-14-16-24(17-15-23)34-20-19-29(28(32)35-25-12-6-7-13-25)18-8-11-22-9-4-3-5-10-22/h14-17,22,25-26H,2-13,18-21H2,1H3,(H,30,31)
InChIKeyBUQUTKHNQLWPEO-UHFFFAOYSA-N
XLogP5.84
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-[3-cyclohexylpropyl(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-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233271
3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229772
3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231678
3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229515
3-[4-[2-[4-cyclohexylbutyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230491
3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231617
3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232089
3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231866
3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234561
3-[4-[2-[4-cyclohexylbutyl(propylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231252
3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230783
3-[4-[2-[cyclopentyloxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230630

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234016) is 3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCC2CCCCC2)C(=O)OC2CCCC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is BUQUTKHNQLWPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO6/c1-2-33-26(27(30)31)21-23-14-16-24(17-15-23)34-20-19-29(28(32)35-25-12-6-7-13-25)18-8-11-22-9-4-3-5-10-22/h14-17,22,25-26H,2-13,18-21H2,1H3,(H,30,31).
What are the key properties of 3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 489.65 g/mol, XLogP of 5.84, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).