3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C24H36F2N2O6 — CID 22233562

IUPAC3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)NC2CCCC2)cc1)C(=O)O
InChIInChI=1S/C24H36F2N2O6/c1-3-33-21(22(29)30)16-18-8-10-20(11-9-18)34-15-13-28(12-14-32-17-24(2,25)26)23(31)27-19-6-4-5-7-19/h8-11,19,21H,3-7,12-17H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyFKMWLYYWXFBNQH-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.72
Rot. Bonds15

About 3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233562) has the molecular formula C24H36F2N2O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is 3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22233562
Molecular FormulaC24H36F2N2O6
Molecular Weight486.56 g/mol
Exact Mass486.25
IUPAC Name3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)NC2CCCC2)cc1)C(=O)O
InChIInChI=1S/C24H36F2N2O6/c1-3-33-21(22(29)30)16-18-8-10-20(11-9-18)34-15-13-28(12-14-32-17-24(2,25)26)23(31)27-19-6-4-5-7-19/h8-11,19,21H,3-7,12-17H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyFKMWLYYWXFBNQH-UHFFFAOYSA-N
XLogP3.72
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[cyclohexylcarbamoyl-[2-(3,3-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232238
3-[4-[2-[cyclohexylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230620
3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232362
3-[4-[2-[cyclopentylcarbamoyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230172
3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233671
3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230429
3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231822
3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234011
3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231548
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-[2-butylsulfanylethyl(cyclohexylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234257

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233562) is 3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)NC2CCCC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is FKMWLYYWXFBNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N2O6/c1-3-33-21(22(29)30)16-18-8-10-20(11-9-18)34-15-13-28(12-14-32-17-24(2,25)26)23(31)27-19-6-4-5-7-19/h8-11,19,21H,3-7,12-17H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 486.56 g/mol, XLogP of 3.72, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).