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

C25H40N2O5 — CID 22231822

IUPAC3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)NC2CCCC2)cc1)C(=O)O
InChIInChI=1S/C25H40N2O5/c1-4-31-23(24(28)29)18-20-11-13-22(14-12-20)32-17-16-27(15-7-8-19(2)3)25(30)26-21-9-5-6-10-21/h11-14,19,21,23H,4-10,15-18H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyWBNAXPJZWBNSSA-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.49
Rot. Bonds14

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

3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231822) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is 3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22231822
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Name3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)NC2CCCC2)cc1)C(=O)O
InChIInChI=1S/C25H40N2O5/c1-4-31-23(24(28)29)18-20-11-13-22(14-12-20)32-17-16-27(15-7-8-19(2)3)25(30)26-21-9-5-6-10-21/h11-14,19,21,23H,4-10,15-18H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyWBNAXPJZWBNSSA-UHFFFAOYSA-N
XLogP4.49
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230429
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-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229435
3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233671
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-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233562
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-[4-cyclohexylbutyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230491
2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22229718

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231822) is 3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)NC2CCCC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is WBNAXPJZWBNSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-4-31-23(24(28)29)18-20-11-13-22(14-12-20)32-17-16-27(15-7-8-19(2)3)25(30)26-21-9-5-6-10-21/h11-14,19,21,23H,4-10,15-18H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 448.60 g/mol, XLogP of 4.49, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).