3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C23H36N2O5 — CID 22230429

IUPAC3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC(C)C)C(=O)NC2CCCC2)cc1)C(=O)O
InChIInChI=1S/C23H36N2O5/c1-4-29-21(22(26)27)15-18-9-11-20(12-10-18)30-14-13-25(16-17(2)3)23(28)24-19-7-5-6-8-19/h9-12,17,19,21H,4-8,13-16H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyREIQSGDZKOIBLF-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.71
Rot. Bonds12

About 3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230429) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230429
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Name3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC(C)C)C(=O)NC2CCCC2)cc1)C(=O)O
InChIInChI=1S/C23H36N2O5/c1-4-29-21(22(26)27)15-18-9-11-20(12-10-18)30-14-13-25(16-17(2)3)23(28)24-19-7-5-6-8-19/h9-12,17,19,21H,4-8,13-16H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyREIQSGDZKOIBLF-UHFFFAOYSA-N
XLogP3.71
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231822
3-[4-[2-[cyclopentylcarbamoyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230172
3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231898
3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233562
3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229435
3-[4-[2-[2-butylsulfanylethyl(cyclohexylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234257
3-[4-[2-[cyclohexylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230620
3-[4-[2-[cyclohexylcarbamoyl-[2-(3,3-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232238
3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234011
3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233671
3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234546
3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230559

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230429) is 3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC(C)C)C(=O)NC2CCCC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is REIQSGDZKOIBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-4-29-21(22(26)27)15-18-9-11-20(12-10-18)30-14-13-25(16-17(2)3)23(28)24-19-7-5-6-8-19/h9-12,17,19,21H,4-8,13-16H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 420.55 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).