3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid

C9H15F3N2O3 — CID 79261103

IUPAC3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CNCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-8(2,3-7(16)17)14-6(15)4-13-5-9(10,11)12/h13H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIJUDTOQYKXSNMX-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.51
Rot. Bonds6

About 3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid

3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid (PubChem CID 79261103) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
PubChem CID79261103
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CNCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-8(2,3-7(16)17)14-6(15)4-13-5-9(10,11)12/h13H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIJUDTOQYKXSNMX-UHFFFAOYSA-N
XLogP0.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Aminopropanoylamino)-4,4-difluorobutanoic acid
CID 20508354
2-amino-N-ethyl-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 177706580
3-[(2-Aminoacetyl)amino]-3-methylbutanoic acid
CID 306111
3-(Methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 22899157
3-Methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid
CID 43468425
3-[Ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 54899467
3-[Tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 54926000
2-Methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 55007598
3-[Ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid
CID 55123016
3-[Ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid
CID 55123188
3-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid
CID 60832976
3-[Methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 60987015

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid (CID 79261103) is 3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid is CC(C)(CC(=O)O)NC(=O)CNCC(F)(F)F.
What is the InChIKey of 3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
The InChIKey is IJUDTOQYKXSNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-8(2,3-7(16)17)14-6(15)4-13-5-9(10,11)12/h13H,3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 79261103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).