3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid

C17H22FN3O6 — CID 87113489

IUPAC3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CF)n1cc(C)cc(NC(C)=O)c1=O
InChIInChI=1S/C17H22FN3O6/c1-4-13(16(26)20-11(6-15(24)25)14(23)7-18)21-8-9(2)5-12(17(21)27)19-10(3)22/h5,8,11,13H,4,6-7H2,1-3H3,(H,19,22)(H,20,26)(H,24,25)
InChIKeyVOERSJLETNIUCX-UHFFFAOYSA-N
MW383.38 g/mol
LogP0.56
Rot. Bonds9

About 3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid

3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid (PubChem CID 87113489) has the molecular formula C17H22FN3O6 and a molecular weight of 383.38 g/mol. Its IUPAC name is 3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
PubChem CID87113489
Molecular FormulaC17H22FN3O6
Molecular Weight383.38 g/mol
Exact Mass383.15
IUPAC Name3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CF)n1cc(C)cc(NC(C)=O)c1=O
InChIInChI=1S/C17H22FN3O6/c1-4-13(16(26)20-11(6-15(24)25)14(23)7-18)21-8-9(2)5-12(17(21)27)19-10(3)22/h5,8,11,13H,4,6-7H2,1-3H3,(H,19,22)(H,20,26)(H,24,25)
InChIKeyVOERSJLETNIUCX-UHFFFAOYSA-N
XLogP0.56
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic 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 3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid (CID 87113489) is 3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid is CCC(C(=O)NC(CC(=O)O)C(=O)CF)n1cc(C)cc(NC(C)=O)c1=O.
What is the InChIKey of 3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is VOERSJLETNIUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O6/c1-4-13(16(26)20-11(6-15(24)25)14(23)7-18)21-8-9(2)5-12(17(21)27)19-10(3)22/h5,8,11,13H,4,6-7H2,1-3H3,(H,19,22)(H,20,26)(H,24,25).
What are the key properties of 3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid?
3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 383.38 g/mol, XLogP of 0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-acetamido-5-methyl-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 87113489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).