methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate

C13H19N3O5 — CID 43623889

IUPACmethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)OC
InChIInChI=1S/C13H19N3O5/c1-4-7-13(2,12(20)21-3)14-10(18)8-16-11(19)6-5-9(17)15-16/h5-6H,4,7-8H2,1-3H3,(H,14,18)(H,15,17)
InChIKeyBLIRURVXDYAEAN-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.62
Rot. Bonds6

About methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate

methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate (PubChem CID 43623889) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate
PubChem CID43623889
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Namemethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)OC
InChIInChI=1S/C13H19N3O5/c1-4-7-13(2,12(20)21-3)14-10(18)8-16-11(19)6-5-9(17)15-16/h5-6H,4,7-8H2,1-3H3,(H,14,18)(H,15,17)
InChIKeyBLIRURVXDYAEAN-UHFFFAOYSA-N
XLogP-0.62
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate 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 methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate (CID 43623889) is methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate is CCCC(C)(NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate?
The InChIKey is BLIRURVXDYAEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-7-13(2,12(20)21-3)14-10(18)8-16-11(19)6-5-9(17)15-16/h5-6H,4,7-8H2,1-3H3,(H,14,18)(H,15,17).
What are the key properties of methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate?
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate has a molecular weight of 297.31 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate is sourced from PubChem (CID 43623889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).