3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid

C10H17F3N2O3 — CID 55123016

IUPAC3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(=O)NCC(F)(F)F)CC(C)C(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-3-15(4-7(2)9(17)18)5-8(16)14-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyRMFKQGZYSSZMHJ-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.71
Rot. Bonds7

About 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid

3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid (PubChem CID 55123016) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid
PubChem CID55123016
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(=O)NCC(F)(F)F)CC(C)C(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-3-15(4-7(2)9(17)18)5-8(16)14-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyRMFKQGZYSSZMHJ-UHFFFAOYSA-N
XLogP0.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 13880527
2-amino-N-(3-methylbutyl)acetamide;2,2,2-trifluoroacetic acid
CID 20142129
2-(Acetamidomethyl)-3,3-difluoropropanoic acid
CID 54203643
3-[[2-(Dimethylamino)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid
CID 87130165
N-(3-aminopropyl)-2-(dimethylamino)acetamide;2,2,2-trifluoroacetic acid
CID 87130167
tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 87869836
tert-butyl-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 87869870
N,2-dimethyl-N-[2-(methylamino)ethyl]propanamide;2,2,2-trifluoroacetic acid
CID 88408812
(2S)-2-methyl-3-(trifluoroacetamido)propanoic acid
CID 88707297
3-[Bis[2-[(trifluoroacetyl)amino]ethyl]amino]propanoic acid
CID 89037047
N-(2-aminoethyl)-2-(dimethylamino)acetamide;2,2,2-trifluoroacetic acid
CID 155083759
2-[2,2-Dimethylpropanoyl(methyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetic acid
CID 157779834

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid (CID 55123016) is 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid is CCN(CC(=O)NCC(F)(F)F)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid?
The InChIKey is RMFKQGZYSSZMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-3-15(4-7(2)9(17)18)5-8(16)14-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid?
3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid has a molecular weight of 270.25 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 55123016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).