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

C9H15F3N2O3 — CID 55005741

IUPAC4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-14(4-2-3-8(16)17)5-7(15)13-6-9(10,11)12/h2-6H2,1H3,(H,13,15)(H,16,17)
InChIKeySCFSZXWFKDBQJY-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.46
Rot. Bonds7

About 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid

4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid (PubChem CID 55005741) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid
PubChem CID55005741
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-14(4-2-3-8(16)17)5-7(15)13-6-9(10,11)12/h2-6H2,1H3,(H,13,15)(H,16,17)
InChIKeySCFSZXWFKDBQJY-UHFFFAOYSA-N
XLogP0.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

4-Glycylaminobutyric acid
CID 99281
4-(2,2,2-Trifluoroacetamido)butanoic acid
CID 303592
4-(3,3,3-Trifluoropropanoylamino)butanoic acid
CID 16773567
4-(2-Aminopropanoylamino)-5,5-difluoropentanoic acid
CID 20543324
3-[3-Carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 58587444
2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid
CID 59445956
4-(4,4,4-Trifluorobutanoylamino)butanoic acid
CID 65711694
4-{Bis[2-(2,2,2-trifluoroacetamido)ethyl]amino}-4-oxobutanoic acid
CID 71421114
4-Oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid
CID 87217763
(2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 87289671
2-Amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 87289673
Ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid
CID 87410282

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid (CID 55005741) is 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid is CN(CCCC(=O)O)CC(=O)NCC(F)(F)F.
What is the InChIKey of 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid?
The InChIKey is SCFSZXWFKDBQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-14(4-2-3-8(16)17)5-7(15)13-6-9(10,11)12/h2-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid?
4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid is sourced from PubChem (CID 55005741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).