3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid

C10H13N3O5 — CID 60988544

IUPAC3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C10H13N3O5/c1-12(5-4-10(17)18)9(16)6-13-8(15)3-2-7(14)11-13/h2-3H,4-6H2,1H3,(H,11,14)(H,17,18)
InChIKeyXWEJJDBNKLWVGE-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.53
Rot. Bonds5

About 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid

3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid (PubChem CID 60988544) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid
PubChem CID60988544
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C10H13N3O5/c1-12(5-4-10(17)18)9(16)6-13-8(15)3-2-7(14)11-13/h2-3H,4-6H2,1H3,(H,11,14)(H,17,18)
InChIKeyXWEJJDBNKLWVGE-UHFFFAOYSA-N
XLogP-1.53
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Hydroxy-6-oxo-6H-pyridazin-1-yl)-propionic acid
CID 543990
3-[2-[2-(2,5-Dioxopyrrol-1-yl)ethyl]hydrazinyl]propanoic acid
CID 162720754
methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 17607782
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 43170623
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 43170800
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43172649
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetic acid
CID 43356157
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid
CID 43359933
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]acetic acid
CID 54901506
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate
CID 54978349
(2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 54991207
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 55008304

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid (CID 60988544) is 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid?
The InChIKey is XWEJJDBNKLWVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-12(5-4-10(17)18)9(16)6-13-8(15)3-2-7(14)11-13/h2-3H,4-6H2,1H3,(H,11,14)(H,17,18).
What are the key properties of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid?
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid has a molecular weight of 255.23 g/mol, XLogP of -1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 60988544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).