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

C12H17N3O5 — CID 43422667

IUPACmethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cn1[nH]c(=O)ccc1=O)C(C)C
InChIInChI=1S/C12H17N3O5/c1-7(2)11(12(19)20-3)13-9(17)6-15-10(18)5-4-8(16)14-15/h4-5,7,11H,6H2,1-3H3,(H,13,17)(H,14,16)
InChIKeyDNDQFGLZGNYPCP-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.15
Rot. Bonds5

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

methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate (PubChem CID 43422667) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate
PubChem CID43422667
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namemethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cn1[nH]c(=O)ccc1=O)C(C)C
InChIInChI=1S/C12H17N3O5/c1-7(2)11(12(19)20-3)13-9(17)6-15-10(18)5-4-8(16)14-15/h4-5,7,11H,6H2,1-3H3,(H,13,17)(H,14,16)
InChIKeyDNDQFGLZGNYPCP-UHFFFAOYSA-N
XLogP-1.15
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate 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]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate (CID 43422667) is methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)Cn1[nH]c(=O)ccc1=O)C(C)C.
What is the InChIKey of methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate?
The InChIKey is DNDQFGLZGNYPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(2)11(12(19)20-3)13-9(17)6-15-10(18)5-4-8(16)14-15/h4-5,7,11H,6H2,1-3H3,(H,13,17)(H,14,16).
What are the key properties of methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate has a molecular weight of 283.28 g/mol, XLogP of -1.15, 5 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]-3-methylbutanoate is sourced from PubChem (CID 43422667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).