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

C13H19N3O5 — CID 115429406

IUPAC2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-3-13(4-2,12(20)21)8-14-10(18)7-16-11(19)6-5-9(17)15-16/h5-6H,3-4,7-8H2,1-2H3,(H,14,18)(H,15,17)(H,20,21)
InChIKeyKNVGZASAGUGRNB-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.46
Rot. Bonds7

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

2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 115429406) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID115429406
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-3-13(4-2,12(20)21)8-14-10(18)7-16-11(19)6-5-9(17)15-16/h5-6H,3-4,7-8H2,1-2H3,(H,14,18)(H,15,17)(H,20,21)
InChIKeyKNVGZASAGUGRNB-UHFFFAOYSA-N
XLogP-0.46
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 43170623
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]amino]-3-methylpentanoic acid
CID 43356405
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467397
(2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
CID 61137084
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 61145075
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
CID 61172929
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpropanoic acid
CID 62675327
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid
CID 63123642
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144532
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146571
6-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylhexanoic acid
CID 64365942

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid (CID 115429406) is 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid is CCC(CC)(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]-2-ethylbutanoic acid?
The InChIKey is KNVGZASAGUGRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-3-13(4-2,12(20)21)8-14-10(18)7-16-11(19)6-5-9(17)15-16/h5-6H,3-4,7-8H2,1-2H3,(H,14,18)(H,15,17)(H,20,21).
What are the key properties of 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.46, 7 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]-2-ethylbutanoic acid is sourced from PubChem (CID 115429406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).