2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid

C11H19F2NO4 — CID 103205835

IUPAC2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)CCOCC(F)F)C(=O)O
InChIInChI=1S/C11H19F2NO4/c1-2-3-4-8(11(16)17)14-10(15)5-6-18-7-9(12)13/h8-9H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyFRBOWUBGNMNXLS-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.42
Rot. Bonds10

About 2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid

2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid (PubChem CID 103205835) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid
PubChem CID103205835
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Name2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)CCOCC(F)F)C(=O)O
InChIInChI=1S/C11H19F2NO4/c1-2-3-4-8(11(16)17)14-10(15)5-6-18-7-9(12)13/h8-9H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyFRBOWUBGNMNXLS-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]pentanoic acid
CID 107562818
(2S)-2-(3-propoxypropanoylamino)hexanoic acid
CID 94548934
(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822809
(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-3-hydroxypropanoic acid
CID 103206146
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid
CID 103205780
(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
4-[3-(2,2-difluoroethoxy)propanoylamino]pentanoic acid
CID 103206025
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 107144586
(2S)-5-amino-5-oxo-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104203
(2R)-5-amino-5-oxo-2-(3-propoxypropanoylamino)pentanoic acid
CID 107830090
2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 114128613

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid?
The IUPAC name of 2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid (CID 103205835) is 2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid.
What is the SMILES notation for 2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid?
The canonical SMILES for 2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid is CCCCC(NC(=O)CCOCC(F)F)C(=O)O.
What is the InChIKey of 2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid?
The InChIKey is FRBOWUBGNMNXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-2-3-4-8(11(16)17)14-10(15)5-6-18-7-9(12)13/h8-9H,2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid?
2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid has a molecular weight of 267.27 g/mol, XLogP of 1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid is sourced from PubChem (CID 103205835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).