2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid

C14H18N2O5S — CID 174666959

IUPAC2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cn1cccc(C(C)=O)c1=O)C(=O)O
InChIInChI=1S/C14H18N2O5S/c1-9(17)10-4-3-6-16(13(10)19)8-12(18)15-11(14(20)21)5-7-22-2/h3-4,6,11H,5,7-8H2,1-2H3,(H,15,18)(H,20,21)
InChIKeyUPIDYQFKLONZJE-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.37
Rot. Bonds8

About 2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 174666959) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID174666959
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cn1cccc(C(C)=O)c1=O)C(=O)O
InChIInChI=1S/C14H18N2O5S/c1-9(17)10-4-3-6-16(13(10)19)8-12(18)15-11(14(20)21)5-7-22-2/h3-4,6,11H,5,7-8H2,1-2H3,(H,15,18)(H,20,21)
InChIKeyUPIDYQFKLONZJE-UHFFFAOYSA-N
XLogP0.37
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic 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 2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 174666959) is 2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cn1cccc(C(C)=O)c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UPIDYQFKLONZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-9(17)10-4-3-6-16(13(10)19)8-12(18)15-11(14(20)21)5-7-22-2/h3-4,6,11H,5,7-8H2,1-2H3,(H,15,18)(H,20,21).
What are the key properties of 2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 326.37 g/mol, XLogP of 0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 174666959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).