5-acetamido-2,4-dioxo-6-phenylhexanoic acid

C14H15NO5 — CID 54340358

IUPAC5-acetamido-2,4-dioxo-6-phenylhexanoic acid
SMILESCC(=O)NC(Cc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C14H15NO5/c1-9(16)15-11(7-10-5-3-2-4-6-10)12(17)8-13(18)14(19)20/h2-6,11H,7-8H2,1H3,(H,15,16)(H,19,20)
InChIKeyTYMOOHOQQPAWKN-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.35
Rot. Bonds7

About 5-acetamido-2,4-dioxo-6-phenylhexanoic acid

5-acetamido-2,4-dioxo-6-phenylhexanoic acid (PubChem CID 54340358) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-acetamido-2,4-dioxo-6-phenylhexanoic acid.

Molecular Properties

Compound Name5-acetamido-2,4-dioxo-6-phenylhexanoic acid
PubChem CID54340358
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name5-acetamido-2,4-dioxo-6-phenylhexanoic acid
SMILESCC(=O)NC(Cc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C14H15NO5/c1-9(16)15-11(7-10-5-3-2-4-6-10)12(17)8-13(18)14(19)20/h2-6,11H,7-8H2,1H3,(H,15,16)(H,19,20)
InChIKeyTYMOOHOQQPAWKN-UHFFFAOYSA-N
XLogP0.35
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-acetamido-2,4-dioxo-6-phenylhexanoic 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 5-acetamido-2,4-dioxo-6-phenylhexanoic acid?
The IUPAC name of 5-acetamido-2,4-dioxo-6-phenylhexanoic acid (CID 54340358) is 5-acetamido-2,4-dioxo-6-phenylhexanoic acid.
What is the SMILES notation for 5-acetamido-2,4-dioxo-6-phenylhexanoic acid?
The canonical SMILES for 5-acetamido-2,4-dioxo-6-phenylhexanoic acid is CC(=O)NC(Cc1ccccc1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 5-acetamido-2,4-dioxo-6-phenylhexanoic acid?
The InChIKey is TYMOOHOQQPAWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-9(16)15-11(7-10-5-3-2-4-6-10)12(17)8-13(18)14(19)20/h2-6,11H,7-8H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 5-acetamido-2,4-dioxo-6-phenylhexanoic acid?
5-acetamido-2,4-dioxo-6-phenylhexanoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2,4-dioxo-6-phenylhexanoic acid is sourced from PubChem (CID 54340358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).