4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid

C9H12F3NO4 — CID 54585648

IUPAC4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid
SMILESO=C(O)CCC(=O)CNC(=O)CCC(F)(F)F
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)4-3-7(15)13-5-6(14)1-2-8(16)17/h1-5H2,(H,13,15)(H,16,17)
InChIKeyGBCDUHPEMYYFBD-UHFFFAOYSA-N
MW255.19 g/mol
LogP0.88
Rot. Bonds7

About 4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid

4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid (PubChem CID 54585648) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid.

Molecular Properties

Compound Name4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid
PubChem CID54585648
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid
SMILESO=C(O)CCC(=O)CNC(=O)CCC(F)(F)F
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)4-3-7(15)13-5-6(14)1-2-8(16)17/h1-5H2,(H,13,15)(H,16,17)
InChIKeyGBCDUHPEMYYFBD-UHFFFAOYSA-N
XLogP0.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.88
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-[(4-Methoxy-4-oxobutanoyl)amino]-4-oxopentanoic acid
CID 57339528
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-(trifluoroacetamido)pentanoic acid
CID 54585647
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
Tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate
CID 54762071
5-Acetamido-3-(difluoromethyl)-4-oxopentanoic acid
CID 88767865

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid?
The IUPAC name of 4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid (CID 54585648) is 4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid.
What is the SMILES notation for 4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid?
The canonical SMILES for 4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid is O=C(O)CCC(=O)CNC(=O)CCC(F)(F)F.
What is the InChIKey of 4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid?
The InChIKey is GBCDUHPEMYYFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c10-9(11,12)4-3-7(15)13-5-6(14)1-2-8(16)17/h1-5H2,(H,13,15)(H,16,17).
What are the key properties of 4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid?
4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid has a molecular weight of 255.19 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-(4,4,4-trifluorobutanoylamino)pentanoic acid is sourced from PubChem (CID 54585648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).