4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid

C11H18F3NO3 — CID 54875334

IUPAC4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)CCC(=O)O
InChIInChI=1S/C11H18F3NO3/c1-3-8(4-2)15(7-11(12,13)14)9(16)5-6-10(17)18/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyTYUMEPQYIWKSCW-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.43
Rot. Bonds7

About 4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid

4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 54875334) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID54875334
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)CCC(=O)O
InChIInChI=1S/C11H18F3NO3/c1-3-8(4-2)15(7-11(12,13)14)9(16)5-6-10(17)18/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyTYUMEPQYIWKSCW-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(Dipropylcarbamoyl)propanoic acid
CID 16772313
3-[Methyl(propan-2-yl)carbamoyl]propanoic acid
CID 16787139
4-[Cyclohexyl(methyl)amino]-4-oxobutanoic acid
CID 974695
4-(3,3-Difluoropyrrolidin-1-yl)-4-oxobutanoic acid
CID 116991710
4-(2-Cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255
4-Oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 174905855
4-(Dibutylamino)-4-oxobutanoic acid
CID 3380456
4-[Methyl(3,3,3-trifluoropropanoyl)amino]butanoic acid
CID 43151856
4-[Butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875519
4-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875573
4-[Propan-2-yl(3,3,3-trifluoropropanoyl)amino]butanoic acid
CID 54926281
4-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60662230

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 54875334) is 4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid is CCC(CC)N(CC(F)(F)F)C(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is TYUMEPQYIWKSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-3-8(4-2)15(7-11(12,13)14)9(16)5-6-10(17)18/h8H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 269.26 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 54875334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).