2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid

C10H17F3N2O3 — CID 55009703

IUPAC2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C10H17F3N2O3/c1-4-15(5-10(11,12)13)9(18)14-7(6(2)3)8(16)17/h6-7H,4-5H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyRKJXVPPCOUVTJI-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.69
Rot. Bonds5

About 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid

2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 55009703) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID55009703
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C10H17F3N2O3/c1-4-15(5-10(11,12)13)9(18)14-7(6(2)3)8(16)17/h6-7H,4-5H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyRKJXVPPCOUVTJI-UHFFFAOYSA-N
XLogP1.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
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
(2S)-3-methyl-2-(trifluoroacetamido)butanoic acid
CID 2755241
3-Methyl-2-(trifluoroacetamido)butanoic acid
CID 303591
(S)-3-methyl-2-(2-oxotetrahydropyrimidine-1-yl)butyric acid
CID 10910533
(S)-3-Methyl-2-(3-pentyl-ureido)-butyric acid
CID 2026390
N-(Trifluoroacetyl)-L-valyl-L-valine
CID 71371637
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

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid (CID 55009703) is 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid is CCN(CC(F)(F)F)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is RKJXVPPCOUVTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-4-15(5-10(11,12)13)9(18)14-7(6(2)3)8(16)17/h6-7H,4-5H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 55009703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).