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

C9H13F3N2O4 — CID 54875354

IUPAC4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)CCC(=O)O
InChIInChI=1S/C9H13F3N2O4/c1-14(7(16)2-3-8(17)18)4-6(15)13-5-9(10,11)12/h2-5H2,1H3,(H,13,15)(H,17,18)
InChIKeyQGGDHHLCEYFCCZ-UHFFFAOYSA-N
MW270.21 g/mol
LogP-0.01
Rot. Bonds6

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

4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid (PubChem CID 54875354) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid
PubChem CID54875354
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)CCC(=O)O
InChIInChI=1S/C9H13F3N2O4/c1-14(7(16)2-3-8(17)18)4-6(15)13-5-9(10,11)12/h2-5H2,1H3,(H,13,15)(H,17,18)
InChIKeyQGGDHHLCEYFCCZ-UHFFFAOYSA-N
XLogP-0.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid (CID 54875354) is 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid is CN(CC(=O)NCC(F)(F)F)C(=O)CCC(=O)O.
What is the InChIKey of 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is QGGDHHLCEYFCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-14(7(16)2-3-8(17)18)4-6(15)13-5-9(10,11)12/h2-5H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid?
4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 270.21 g/mol, XLogP of -0.01, 6 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]-4-oxobutanoic acid is sourced from PubChem (CID 54875354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).