3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H32F2N2O5 — CID 22232848

IUPAC3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CCC2)C(=O)NCc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C26H32F2N2O5/c1-2-34-24(25(31)32)14-18-6-10-22(11-7-18)35-13-12-30(17-19-4-3-5-19)26(33)29-16-20-8-9-21(27)15-23(20)28/h6-11,15,19,24H,2-5,12-14,16-17H2,1H3,(H,29,33)(H,31,32)
InChIKeyZEENXRJGQUJVTH-UHFFFAOYSA-N
MW490.55 g/mol
LogP4.39
Rot. Bonds13

About 3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232848) has the molecular formula C26H32F2N2O5 and a molecular weight of 490.55 g/mol. Its IUPAC name is 3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22232848
Molecular FormulaC26H32F2N2O5
Molecular Weight490.55 g/mol
Exact Mass490.23
IUPAC Name3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CCC2)C(=O)NCc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C26H32F2N2O5/c1-2-34-24(25(31)32)14-18-6-10-22(11-7-18)35-13-12-30(17-19-4-3-5-19)26(33)29-16-20-8-9-21(27)15-23(20)28/h6-11,15,19,24H,2-5,12-14,16-17H2,1H3,(H,29,33)(H,31,32)
InChIKeyZEENXRJGQUJVTH-UHFFFAOYSA-N
XLogP4.39
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233429
3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233013
3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229747
3-[4-[2-[cyclobutylmethyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229525
3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230233
3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232612
3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233354
3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230729
3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234546
3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231381
3-[4-[2-[butylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230259
3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232891

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232848) is 3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CCC2)C(=O)NCc2ccc(F)cc2F)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is ZEENXRJGQUJVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O5/c1-2-34-24(25(31)32)14-18-6-10-22(11-7-18)35-13-12-30(17-19-4-3-5-19)26(33)29-16-20-8-9-21(27)15-23(20)28/h6-11,15,19,24H,2-5,12-14,16-17H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 490.55 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).