2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid

C25H32FNO6 — CID 22232342

IUPAC2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCC(C)C)C(=O)Oc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C25H32FNO6/c1-4-31-23(24(28)29)17-19-5-9-21(10-6-19)32-16-15-27(14-13-18(2)3)25(30)33-22-11-7-20(26)8-12-22/h5-12,18,23H,4,13-17H2,1-3H3,(H,28,29)
InChIKeyWMOBABKIZQVOIB-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.78
Rot. Bonds13

About 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232342) has the molecular formula C25H32FNO6 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22232342
Molecular FormulaC25H32FNO6
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCC(C)C)C(=O)Oc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C25H32FNO6/c1-4-31-23(24(28)29)17-19-5-9-21(10-6-19)32-16-15-27(14-13-18(2)3)25(30)33-22-11-7-20(26)8-12-22/h5-12,18,23H,4,13-17H2,1-3H3,(H,28,29)
InChIKeyWMOBABKIZQVOIB-UHFFFAOYSA-N
XLogP4.78
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231529
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22234124
2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231150
3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231866
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232816
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propan-2-yloxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22234511
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233492
2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22230079
3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233230
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22232901
2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22232998
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid (CID 22232342) is 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCC(C)C)C(=O)Oc2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is WMOBABKIZQVOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO6/c1-4-31-23(24(28)29)17-19-5-9-21(10-6-19)32-16-15-27(14-13-18(2)3)25(30)33-22-11-7-20(26)8-12-22/h5-12,18,23H,4,13-17H2,1-3H3,(H,28,29).
What are the key properties of 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 461.53 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).