3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C24H38F2N2O6 — CID 22230770

IUPAC3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCOCC(F)(F)CC)C(=O)NC(C)CC)cc1)C(=O)O
InChIInChI=1S/C24H38F2N2O6/c1-5-18(4)27-23(31)28(12-14-32-17-24(25,26)6-2)13-15-34-20-10-8-19(9-11-20)16-21(22(29)30)33-7-3/h8-11,18,21H,5-7,12-17H2,1-4H3,(H,27,31)(H,29,30)
InChIKeySWMFUIIBGGZVFM-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.97
Rot. Bonds17

About 3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230770) has the molecular formula C24H38F2N2O6 and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230770
Molecular FormulaC24H38F2N2O6
Molecular Weight488.57 g/mol
Exact Mass488.27
IUPAC Name3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCOCC(F)(F)CC)C(=O)NC(C)CC)cc1)C(=O)O
InChIInChI=1S/C24H38F2N2O6/c1-5-18(4)27-23(31)28(12-14-32-17-24(25,26)6-2)13-15-34-20-10-8-19(9-11-20)16-21(22(29)30)33-7-3/h8-11,18,21H,5-7,12-17H2,1-4H3,(H,27,31)(H,29,30)
InChIKeySWMFUIIBGGZVFM-UHFFFAOYSA-N
XLogP3.97
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.97
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-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230905
3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232747
3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233842
3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232738
3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232362
3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233562
2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22229718
3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231233
3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231548
2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
CID 22232624
3-[4-[2-[cyclohexylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230620
3-[4-[2-[cyclohexylcarbamoyl-[2-(3,3-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232238

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230770) is 3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCC(F)(F)CC)C(=O)NC(C)CC)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is SWMFUIIBGGZVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F2N2O6/c1-5-18(4)27-23(31)28(12-14-32-17-24(25,26)6-2)13-15-34-20-10-8-19(9-11-20)16-21(22(29)30)33-7-3/h8-11,18,21H,5-7,12-17H2,1-4H3,(H,27,31)(H,29,30).
What are the key properties of 3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 488.57 g/mol, XLogP of 3.97, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[butan-2-ylcarbamoyl-[2-(2,2-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).