2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid

C12H24F2N2O3 — CID 153342608

IUPAC2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid
SMILESCCCCN(CCOCC(F)F)CCC(N)C(=O)O
InChIInChI=1S/C12H24F2N2O3/c1-2-3-5-16(6-4-10(15)12(17)18)7-8-19-9-11(13)14/h10-11H,2-9,15H2,1H3,(H,17,18)
InChIKeyNKIWXEDODYCRLY-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.17
Rot. Bonds12

About 2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid

2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid (PubChem CID 153342608) has the molecular formula C12H24F2N2O3 and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid
PubChem CID153342608
Molecular FormulaC12H24F2N2O3
Molecular Weight282.33 g/mol
Exact Mass282.18
IUPAC Name2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid
SMILESCCCCN(CCOCC(F)F)CCC(N)C(=O)O
InChIInChI=1S/C12H24F2N2O3/c1-2-3-5-16(6-4-10(15)12(17)18)7-8-19-9-11(13)14/h10-11H,2-9,15H2,1H3,(H,17,18)
InChIKeyNKIWXEDODYCRLY-UHFFFAOYSA-N
XLogP1.17
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid?
The IUPAC name of 2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid (CID 153342608) is 2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid?
The canonical SMILES for 2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid is CCCCN(CCOCC(F)F)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid?
The InChIKey is NKIWXEDODYCRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2N2O3/c1-2-3-5-16(6-4-10(15)12(17)18)7-8-19-9-11(13)14/h10-11H,2-9,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid?
2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid has a molecular weight of 282.33 g/mol, XLogP of 1.17, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid is sourced from PubChem (CID 153342608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).