2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid

C9H15F3N2O3 — CID 62821106

IUPAC2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
SMILESCN(CC(=O)NCC(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-8(2,7(16)17)14(3)4-6(15)13-5-9(10,11)12/h4-5H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyPULWOZDBJIGGJB-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.46
Rot. Bonds5

About 2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid

2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid (PubChem CID 62821106) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
PubChem CID62821106
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
SMILESCN(CC(=O)NCC(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-8(2,7(16)17)14(3)4-6(15)13-5-9(10,11)12/h4-5H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyPULWOZDBJIGGJB-UHFFFAOYSA-N
XLogP0.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

L-alanyl-L-alanine trifluoroacetate
CID 49796171
(R)-2-((R)-2-Aminopropanamido)propanoic acid 2,2,2-trifluoroacetate
CID 49796169
N-trifluoroacetyl alanyl glycine
CID 137552848
2-Methylalanylglycine
CID 61264667
t-Butyl-alanyl-l-alanine
CID 124158616
Dimethyl-oxaloylglycine
CID 129717323
N-(Trifluoroacetyl)-L-alanyl-L-alanine
CID 13798981
(2S)-2-[[(2S)-2-amino-3-fluoropropanoyl]amino]propanoic acid
CID 22818766
Tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid
CID 53249925
tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 87869707
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid (CID 62821106) is 2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid is CN(CC(=O)NCC(F)(F)F)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The InChIKey is PULWOZDBJIGGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-8(2,7(16)17)14(3)4-6(15)13-5-9(10,11)12/h4-5H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 62821106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).