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

C13H19N3O5 — CID 65261363

IUPAC3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Cn1[nH]c(=O)ccc1=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-12(2,11(20)21)13(3,4)14-9(18)7-16-10(19)6-5-8(17)15-16/h5-6H,7H2,1-4H3,(H,14,18)(H,15,17)(H,20,21)
InChIKeyBKRKADYYYQEAEJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.46
Rot. Bonds5

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

3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid (PubChem CID 65261363) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid
PubChem CID65261363
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Cn1[nH]c(=O)ccc1=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-12(2,11(20)21)13(3,4)14-9(18)7-16-10(19)6-5-8(17)15-16/h5-6H,7H2,1-4H3,(H,14,18)(H,15,17)(H,20,21)
InChIKeyBKRKADYYYQEAEJ-UHFFFAOYSA-N
XLogP-0.46
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid with MolForge

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Related Compounds

2,2,3-Trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 129120074
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]butanoic acid
CID 43172649
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]-2-methylpentanoic acid
CID 43618794
3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 60825763
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid
CID 60832424
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 61136916
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 61145075
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 62042204
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpropanoic acid
CID 62675327
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]butanoic acid
CID 62821048

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid (CID 65261363) is 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)Cn1[nH]c(=O)ccc1=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is BKRKADYYYQEAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-12(2,11(20)21)13(3,4)14-9(18)7-16-10(19)6-5-8(17)15-16/h5-6H,7H2,1-4H3,(H,14,18)(H,15,17)(H,20,21).
What are the key properties of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 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]amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65261363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).