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

C12H17N3O5 — CID 62821048

IUPAC3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)Cn1[nH]c(=O)ccc1=O)C(C)CC(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-14(8(2)6-12(19)20)11(18)7-15-10(17)5-4-9(16)13-15/h4-5,8H,3,6-7H2,1-2H3,(H,13,16)(H,19,20)
InChIKeyIADFZLUSNNPQTR-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.75
Rot. Bonds6

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

3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid (PubChem CID 62821048) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid
PubChem CID62821048
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)Cn1[nH]c(=O)ccc1=O)C(C)CC(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-14(8(2)6-12(19)20)11(18)7-15-10(17)5-4-9(16)13-15/h4-5,8H,3,6-7H2,1-2H3,(H,13,16)(H,19,20)
InChIKeyIADFZLUSNNPQTR-UHFFFAOYSA-N
XLogP-0.75
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 43170362
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
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]amino]-3,3-dimethylbutanoic acid
CID 43467397
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43469221
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 54917536
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
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 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid (CID 62821048) is 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid is CCN(C(=O)Cn1[nH]c(=O)ccc1=O)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid?
The InChIKey is IADFZLUSNNPQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-14(8(2)6-12(19)20)11(18)7-15-10(17)5-4-9(16)13-15/h4-5,8H,3,6-7H2,1-2H3,(H,13,16)(H,19,20).
What are the key properties of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid?
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.75, 6 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]-ethylamino]butanoic acid is sourced from PubChem (CID 62821048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).