3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid

C10H17F3N2O3 — CID 60832976

IUPAC3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-7(2)15(4-3-9(17)18)5-8(16)14-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNMXGLSCFGHPJAY-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.85
Rot. Bonds7

About 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid

3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid (PubChem CID 60832976) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid
PubChem CID60832976
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-7(2)15(4-3-9(17)18)5-8(16)14-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNMXGLSCFGHPJAY-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

H-Ala-Beta-Ala-OH
CID 14602335
3-(2-Aminopropanoylamino)propanoic acid
CID 4670733
L-alanyl-L-alanine trifluoroacetate
CID 49796171
(R)-2-((R)-2-Aminopropanamido)propanoic acid 2,2,2-trifluoroacetate
CID 49796169
N-(Trifluoroacetyl)-L-alanyl-L-alanine
CID 13798981
2-amino-N,N-dipropylpropanamide;2,2,2-trifluoroacetic acid
CID 19827986
3-[(2-Aminoacetyl)amino]-2-fluorobutanoic acid
CID 19905130
3-(2-Aminopropanoylamino)-4-fluorobutanoic acid
CID 20508327
3-(2-Aminopropanoylamino)-4,4-difluorobutanoic acid
CID 20508354
(3R)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid
CID 71252823
(2S)-N,N-dimethyl-2-(methyl amino) propanamide trifluoroacetate
CID 86625697
3-[[2-(Dimethylamino)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid
CID 87130165

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid (CID 60832976) is 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)CC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid?
The InChIKey is NMXGLSCFGHPJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-7(2)15(4-3-9(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-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid?
3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid has a molecular weight of 270.25 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60832976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).