2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid

C12H20F3NO4 — CID 63826599

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
SMILESCC(C)C(C)(CC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H20F3NO4/c1-8(2)11(3,10(18)19)6-9(17)16-4-5-20-7-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyWKCRVSAQOMMWIZ-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.82
Rot. Bonds8

About 2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid (PubChem CID 63826599) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
PubChem CID63826599
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
SMILESCC(C)C(C)(CC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H20F3NO4/c1-8(2)11(3,10(18)19)6-9(17)16-4-5-20-7-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyWKCRVSAQOMMWIZ-UHFFFAOYSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.82
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

CID 43529728
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CID 55175138
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CID 60951969
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CID 63826772
CID 63826772
CID 63828722
CID 63828722
CID 64835064
CID 64835064
CID 65299864
CID 65299864
CID 103090709
CID 103090709
CID 105638502
CID 105638502
CID 105645219
CID 105645219
CID 105645224
CID 105645224
CID 105907707
CID 105907707

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid (CID 63826599) is 2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid is CC(C)C(C)(CC(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
The InChIKey is WKCRVSAQOMMWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-8(2)11(3,10(18)19)6-9(17)16-4-5-20-7-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid has a molecular weight of 299.29 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid is sourced from PubChem (CID 63826599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).