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

C10H17F3N2O3 — CID 55123188

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

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

3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid (PubChem CID 55123188) 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]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid
PubChem CID55123188
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid
SMILESCCN(CC(=O)NCC(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-3-15(7(2)4-9(17)18)5-8(16)14-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyWFAKQZZURODQTG-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

L-alanyl-L-alanine trifluoroacetate
CID 49796171
N,N,N~2~-Triethyl-alpha-asparagine
CID 206736
(R)-2-((R)-2-Aminopropanamido)propanoic acid 2,2,2-trifluoroacetate
CID 49796169
(2-Acetamido-3-carboxypropyl)-trimethylazanium
CID 127170
N-(Trifluoroacetyl)-L-alanyl-L-alanine
CID 13798981
3-(Trifluoroacetamido)butanoic acid
CID 13880529
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-Difluoromethyl-3-(1-oxo-ethylamino) propionic acid
CID 20508351
3-(2-Aminopropanoylamino)-4,4-difluorobutanoic acid
CID 20508354
2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid
CID 59445956

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid (CID 55123188) is 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid is CCN(CC(=O)NCC(F)(F)F)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid?
The InChIKey is WFAKQZZURODQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-3-15(7(2)4-9(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]butanoic acid?
3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic 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-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid is sourced from PubChem (CID 55123188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).