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

C11H15N3O5 — CID 65219849

IUPAC2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-2-7(11(18)19)5-12-9(16)6-14-10(17)4-3-8(15)13-14/h3-4,7H,2,5-6H2,1H3,(H,12,16)(H,13,15)(H,18,19)
InChIKeyNEIGKZCGOGNRIZ-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.24
Rot. Bonds6

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

2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid (PubChem CID 65219849) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid
PubChem CID65219849
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-2-7(11(18)19)5-12-9(16)6-14-10(17)4-3-8(15)13-14/h3-4,7H,2,5-6H2,1H3,(H,12,16)(H,13,15)(H,18,19)
InChIKeyNEIGKZCGOGNRIZ-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 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid (CID 65219849) is 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid is CCC(CNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O.
What is the InChIKey of 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid?
The InChIKey is NEIGKZCGOGNRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-2-7(11(18)19)5-12-9(16)6-14-10(17)4-3-8(15)13-14/h3-4,7H,2,5-6H2,1H3,(H,12,16)(H,13,15)(H,18,19).
What are the key properties of 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid?
2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic 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 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65219849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).