4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C7H8F3NO4 — CID 54585647

IUPAC4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESO=C(O)CCC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO4/c8-7(9,10)6(15)11-3-4(12)1-2-5(13)14/h1-3H2,(H,11,15)(H,13,14)
InChIKeyUBKQXLILVGVTLK-UHFFFAOYSA-N
MW227.14 g/mol
LogP0.10
Rot. Bonds5

About 4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 54585647) has the molecular formula C7H8F3NO4 and a molecular weight of 227.14 g/mol. Its IUPAC name is 4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID54585647
Molecular FormulaC7H8F3NO4
Molecular Weight227.14 g/mol
Exact Mass227.04
IUPAC Name4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESO=C(O)CCC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO4/c8-7(9,10)6(15)11-3-4(12)1-2-5(13)14/h1-3H2,(H,11,15)(H,13,14)
InChIKeyUBKQXLILVGVTLK-UHFFFAOYSA-N
XLogP0.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Acetamido-4-oxopentanoic acid
CID 10171277
4-Oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid
CID 54583740
5-(Ethylamino)-4,5-dioxopenthanoic acid
CID 45482742
(5R)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 54580772
(5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 54582749
4-Oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid
CID 54585648
5-((2,2,2-Trifluoroacetyl)amino)pentanoic acid
CID 580992
5-Acetamido-4-oxo-3-(trifluoromethyl)pentanoic acid
CID 13059345
5-Acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid
CID 20542554
5-Acetamido-3-(difluoromethyl)-4-oxopentanoic acid
CID 88767865
3-Oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 142734396
5-[(3,3,3-Trifluoro-2-oxopropyl)amino]pentanoic acid
CID 160851155

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of 4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 54585647) is 4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for 4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for 4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is O=C(O)CCC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of 4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is UBKQXLILVGVTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO4/c8-7(9,10)6(15)11-3-4(12)1-2-5(13)14/h1-3H2,(H,11,15)(H,13,14).
What are the key properties of 4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 227.14 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 54585647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).