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

C11H15N3O5 — CID 64672896

IUPAC3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H15N3O5/c1-11(2,5-10(18)19)12-8(16)6-14-9(17)4-3-7(15)13-14/h3-4H,5-6H2,1-2H3,(H,12,16)(H,13,15)(H,18,19)
InChIKeyKCMFRYNCLHTUQN-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.09
Rot. Bonds5

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

3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 64672896) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID64672896
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H15N3O5/c1-11(2,5-10(18)19)12-8(16)6-14-9(17)4-3-7(15)13-14/h3-4H,5-6H2,1-2H3,(H,12,16)(H,13,15)(H,18,19)
InChIKeyKCMFRYNCLHTUQN-UHFFFAOYSA-N
XLogP-1.09
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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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
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
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-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid
CID 43618794
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
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid
CID 60832424
3-[cyclopropyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 60845757

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid (CID 64672896) is 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is KCMFRYNCLHTUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-11(2,5-10(18)19)12-8(16)6-14-9(17)4-3-7(15)13-14/h3-4H,5-6H2,1-2H3,(H,12,16)(H,13,15)(H,18,19).
What are the key properties of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid?
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.09, 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]-3-methylbutanoic acid is sourced from PubChem (CID 64672896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).