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

C11H15N3O5 — CID 43359933

IUPAC4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H15N3O5/c1-13(6-2-3-11(18)19)10(17)7-14-9(16)5-4-8(15)12-14/h4-5H,2-3,6-7H2,1H3,(H,12,15)(H,18,19)
InChIKeySCKCJJWEMGADGN-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.14
Rot. Bonds6

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

4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid (PubChem CID 43359933) 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]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid
PubChem CID43359933
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H15N3O5/c1-13(6-2-3-11(18)19)10(17)7-14-9(16)5-4-8(15)12-14/h4-5H,2-3,6-7H2,1H3,(H,12,15)(H,18,19)
InChIKeySCKCJJWEMGADGN-UHFFFAOYSA-N
XLogP-1.14
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,6-dioxo-1H-pyridazin-2-yl)butanoic acid
CID 20119325
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43170711
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43172649
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-4-carboxylic acid
CID 43354127
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetic acid
CID 43356157
methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate
CID 43378327
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43469221
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]acetic acid
CID 54901506
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 55008304
ethyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoate
CID 60637313
methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate
CID 60714511
3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 60825763

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid (CID 43359933) is 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid?
The InChIKey is SCKCJJWEMGADGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-13(6-2-3-11(18)19)10(17)7-14-9(16)5-4-8(15)12-14/h4-5H,2-3,6-7H2,1H3,(H,12,15)(H,18,19).
What are the key properties of 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid?
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.14, 6 rotatable bonds, 2 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]-methylamino]butanoic acid is sourced from PubChem (CID 43359933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).