4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid

C11H15N3O5 — CID 80538617

IUPAC4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-7(11(18)19)4-5-12-9(16)6-14-10(17)3-2-8(15)13-14/h2-3,7H,4-6H2,1H3,(H,12,16)(H,13,15)(H,18,19)
InChIKeyXJLLNOWIIDNDIY-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.24
Rot. Bonds6

About 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid

4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid (PubChem CID 80538617) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid
PubChem CID80538617
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-7(11(18)19)4-5-12-9(16)6-14-10(17)3-2-8(15)13-14/h2-3,7H,4-6H2,1H3,(H,12,16)(H,13,15)(H,18,19)
InChIKeyXJLLNOWIIDNDIY-UHFFFAOYSA-N
XLogP-1.24
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid (CID 80538617) is 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid is CC(CCNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O.
What is the InChIKey of 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid?
The InChIKey is XJLLNOWIIDNDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-7(11(18)19)4-5-12-9(16)6-14-10(17)3-2-8(15)13-14/h2-3,7H,4-6H2,1H3,(H,12,16)(H,13,15)(H,18,19).
What are the key properties of 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid?
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).