2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

C8H13F3N2O3 — CID 16782299

IUPAC2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c1-3-7(2,5(14)15)13-6(16)12-4-8(9,10)11/h3-4H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyKYRKPJVDJJWWJS-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.10
Rot. Bonds4

About 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (PubChem CID 16782299) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
PubChem CID16782299
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c1-3-7(2,5(14)15)13-6(16)12-4-8(9,10)11/h3-4H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyKYRKPJVDJJWWJS-UHFFFAOYSA-N
XLogP1.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(carbamoylamino)-3-methylbutanoic acid
CID 448879
2-(Carbamoylamino)-3-methylbutanoic acid
CID 5151292
(2S)-2-(carbamoylamino)-3-methylbutanoic acid
CID 854021
2-Methyl-2-[(propylcarbamoyl)amino]propanoic acid
CID 16790848
4-{[(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)carbamoyl]amino}butanoic acid
CID 659749
(2S)-2-(tert-Butylaminocarbonylamino)-3,3-dimethylbutanoic acid
CID 23659740
N-Isopropylaminocarbonyl-L-valin
CID 2009025
N-(tert-Butylcarbamoyl)-L-valine
CID 28508763
N-((Methylamino)carbonyl)-L-valine
CID 30077188
(2S)-2-(deuteriocarbamoylamino)-3-methylbutanoic acid
CID 129714324
N-[(tert-butylamino)carbonyl]-3-methylvaline
CID 43468023
Ethylaminocarbonyl-l-valine
CID 30080197

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (CID 16782299) is 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is CCC(C)(NC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The InChIKey is KYRKPJVDJJWWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-3-7(2,5(14)15)13-6(16)12-4-8(9,10)11/h3-4H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid has a molecular weight of 242.20 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 16782299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).