3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid

C7H11F3N2O3 — CID 43466550

IUPAC3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c8-7(9,10)4-12-5(13)3-11-2-1-6(14)15/h11H,1-4H2,(H,12,13)(H,14,15)
InChIKeyGRQOAQJAJKERMT-UHFFFAOYSA-N
MW228.17 g/mol
LogP-0.27
Rot. Bonds6

About 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid

3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid (PubChem CID 43466550) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
PubChem CID43466550
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Name3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c8-7(9,10)4-12-5(13)3-11-2-1-6(14)15/h11H,1-4H2,(H,12,13)(H,14,15)
InChIKeyGRQOAQJAJKERMT-UHFFFAOYSA-N
XLogP-0.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
CID 65287156
2-(4-hydroxybutylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 106841650
2-(2-methoxyethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60646688
2-(2-ethylsulfonylethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 114110989
2-(5-methylhexylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 115325811
N-(2-methoxyethyl)-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetamide
CID 113219586
2-(chloroamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 118369505
4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid
CID 79261708
2-(2-prop-2-enylsulfanylethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 106428073
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 115454888
3-(carboxymethylamino)propanoic acid;ethane
CID 143762125
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid
CID 120522738

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid (CID 43466550) is 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid is O=C(O)CCNCC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The InChIKey is GRQOAQJAJKERMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O3/c8-7(9,10)4-12-5(13)3-11-2-1-6(14)15/h11H,1-4H2,(H,12,13)(H,14,15).
What are the key properties of 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid has a molecular weight of 228.17 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 43466550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).