3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H34FNO6 — CID 22231866

IUPAC3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCC2CCCC2)C(=O)Oc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C27H34FNO6/c1-2-33-25(26(30)31)19-21-7-11-23(12-8-21)34-18-17-29(16-15-20-5-3-4-6-20)27(32)35-24-13-9-22(28)10-14-24/h7-14,20,25H,2-6,15-19H2,1H3,(H,30,31)
InChIKeyVTGPXQYTXKQQTR-UHFFFAOYSA-N
MW487.57 g/mol
LogP5.32
Rot. Bonds13

About 3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231866) has the molecular formula C27H34FNO6 and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22231866
Molecular FormulaC27H34FNO6
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCC2CCCC2)C(=O)Oc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C27H34FNO6/c1-2-33-25(26(30)31)19-21-7-11-23(12-8-21)34-18-17-29(16-15-20-5-3-4-6-20)27(32)35-24-13-9-22(28)10-14-24/h7-14,20,25H,2-6,15-19H2,1H3,(H,30,31)
InChIKeyVTGPXQYTXKQQTR-UHFFFAOYSA-N
XLogP5.32
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-[2-cyclopentylethyl-(3,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234312
3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231094
3-[4-[2-[2-cyclopentylethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231223
3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229515
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid
CID 22232342
3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234016
3-[4-[2-[cyclopentyloxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230630
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22234124
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231529
3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233429
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232816
3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234561

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231866) is 3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCC2CCCC2)C(=O)Oc2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is VTGPXQYTXKQQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO6/c1-2-33-25(26(30)31)19-21-7-11-23(12-8-21)34-18-17-29(16-15-20-5-3-4-6-20)27(32)35-24-13-9-22(28)10-14-24/h7-14,20,25H,2-6,15-19H2,1H3,(H,30,31).
What are the key properties of 3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 487.57 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).