3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H36N2O5 — CID 22230233

IUPAC3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)NCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C27H36N2O5/c1-2-33-25(26(30)31)18-21-12-14-24(15-13-21)34-17-16-29(20-23-10-6-7-11-23)27(32)28-19-22-8-4-3-5-9-22/h3-5,8-9,12-15,23,25H,2,6-7,10-11,16-20H2,1H3,(H,28,32)(H,30,31)
InChIKeyOUHHBOBCYAKOCT-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.50
Rot. Bonds13

About 3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230233) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230233
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)NCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C27H36N2O5/c1-2-33-25(26(30)31)18-21-12-14-24(15-13-21)34-17-16-29(20-23-10-6-7-11-23)27(32)28-19-22-8-4-3-5-9-22/h3-5,8-9,12-15,23,25H,2,6-7,10-11,16-20H2,1H3,(H,28,32)(H,30,31)
InChIKeyOUHHBOBCYAKOCT-UHFFFAOYSA-N
XLogP4.50
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233429
3-[4-[2-[butylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230259
3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234546
3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232848
3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230783
3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230662
3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231716
3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233383
3-[4-[2-[cyclohexylmethyl(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232929
3-[4-[2-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233180
3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230267
3-[4-[2-[cyclobutylmethyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229525

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230233) is 3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)NCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is OUHHBOBCYAKOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-2-33-25(26(30)31)18-21-12-14-24(15-13-21)34-17-16-29(20-23-10-6-7-11-23)27(32)28-19-22-8-4-3-5-9-22/h3-5,8-9,12-15,23,25H,2,6-7,10-11,16-20H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 468.59 g/mol, XLogP of 4.50, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).