5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid

C8H11F2NO4 — CID 88767865

IUPAC5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid
SMILESCC(=O)NCC(=O)C(CC(=O)O)C(F)F
InChIInChI=1S/C8H11F2NO4/c1-4(12)11-3-6(13)5(8(9)10)2-7(14)15/h5,8H,2-3H2,1H3,(H,11,12)(H,14,15)
InChIKeyVTQYJPMDTOLKFE-UHFFFAOYSA-N
MW223.17 g/mol
LogP0.05
Rot. Bonds6

About 5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid

5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid (PubChem CID 88767865) has the molecular formula C8H11F2NO4 and a molecular weight of 223.17 g/mol. Its IUPAC name is 5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid
PubChem CID88767865
Molecular FormulaC8H11F2NO4
Molecular Weight223.17 g/mol
Exact Mass223.07
IUPAC Name5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid
SMILESCC(=O)NCC(=O)C(CC(=O)O)C(F)F
InChIInChI=1S/C8H11F2NO4/c1-4(12)11-3-6(13)5(8(9)10)2-7(14)15/h5,8H,2-3H2,1H3,(H,11,12)(H,14,15)
InChIKeyVTQYJPMDTOLKFE-UHFFFAOYSA-N
XLogP0.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid?
The IUPAC name of 5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid (CID 88767865) is 5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid.
What is the SMILES notation for 5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid?
The canonical SMILES for 5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid is CC(=O)NCC(=O)C(CC(=O)O)C(F)F.
What is the InChIKey of 5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid?
The InChIKey is VTQYJPMDTOLKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO4/c1-4(12)11-3-6(13)5(8(9)10)2-7(14)15/h5,8H,2-3H2,1H3,(H,11,12)(H,14,15).
What are the key properties of 5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid?
5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid has a molecular weight of 223.17 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-3-(difluoromethyl)-4-oxopentanoic acid is sourced from PubChem (CID 88767865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).