5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid

C9H12F3NO4 — CID 20542554

IUPAC5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid
SMILESCC(=O)NCC(=O)C(C(C)C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-4(8(16)17)7(9(10,11)12)6(15)3-13-5(2)14/h4,7H,3H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyJKYJRLYKSSZYFP-UHFFFAOYSA-N
MW255.19 g/mol
LogP0.59
Rot. Bonds5

About 5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid

5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid (PubChem CID 20542554) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid
PubChem CID20542554
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid
SMILESCC(=O)NCC(=O)C(C(C)C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-4(8(16)17)7(9(10,11)12)6(15)3-13-5(2)14/h4,7H,3H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyJKYJRLYKSSZYFP-UHFFFAOYSA-N
XLogP0.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid (CID 20542554) is 5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid is CC(=O)NCC(=O)C(C(C)C(=O)O)C(F)(F)F.
What is the InChIKey of 5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid?
The InChIKey is JKYJRLYKSSZYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-4(8(16)17)7(9(10,11)12)6(15)3-13-5(2)14/h4,7H,3H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid?
5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid has a molecular weight of 255.19 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-methyl-4-oxo-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 20542554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).