2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

C8H13F3N2O3 — CID 62671162

IUPAC2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESCC(CNC(=O)N(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c1-5(6(14)15)3-12-7(16)13(2)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyXHKCYKWVAPSITH-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.91
Rot. Bonds4

About 2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (PubChem CID 62671162) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
PubChem CID62671162
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESCC(CNC(=O)N(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c1-5(6(14)15)3-12-7(16)13(2)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyXHKCYKWVAPSITH-UHFFFAOYSA-N
XLogP0.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 82688124
3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61206244
(2R)-4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107826407
2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 62669013
(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304853
3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride
CID 90317680
3-(dipropylcarbamoylamino)-2-methylpropanoic acid
CID 62668824
2-methyl-3-[methyl(2-methylbutylcarbamoyl)amino]propanoic acid
CID 62692283
2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 63833535
2-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]butanoic acid
CID 65222515
3-[[cyclopentyl(methyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62669199
3-[[2-(dimethylamino)ethyl-propylcarbamoyl]amino]-2-methylpropanoic acid
CID 62670484

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (CID 62671162) is 2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is CC(CNC(=O)N(C)CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The InChIKey is XHKCYKWVAPSITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-5(6(14)15)3-12-7(16)13(2)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid has a molecular weight of 242.20 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 62671162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).