2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid

C11H17F3N2O4 — CID 120537909

IUPAC2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)CC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H17F3N2O4/c1-2-3-4-7(10(19)20)16-9(18)5-8(17)15-6-11(12,13)14/h7H,2-6H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyNGOBDYNNXUCKHD-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.81
Rot. Bonds8

About 2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid

2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid (PubChem CID 120537909) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid
PubChem CID120537909
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)CC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H17F3N2O4/c1-2-3-4-7(10(19)20)16-9(18)5-8(17)15-6-11(12,13)14/h7H,2-6H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyNGOBDYNNXUCKHD-UHFFFAOYSA-N
XLogP0.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-oxobutanoylamino)hexanoic acid
CID 119089590
3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid
CID 120535817
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid
CID 107144480
2-(2,2,3,3-tetrafluoropropylamino)hexanoic acid
CID 106294351
(2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid
CID 120614475
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid
CID 43469805
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid
CID 131721921
(2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid
CID 107144381
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861

Frequently Asked Questions

What is the IUPAC name of 2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid?
The IUPAC name of 2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid (CID 120537909) is 2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid?
The canonical SMILES for 2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid is CCCCC(NC(=O)CC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid?
The InChIKey is NGOBDYNNXUCKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-2-3-4-7(10(19)20)16-9(18)5-8(17)15-6-11(12,13)14/h7H,2-6H2,1H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid?
2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid has a molecular weight of 298.26 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 120537909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).