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

C12H17N3O5 — CID 60829222

IUPAC2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-3-8(2)14(7-12(19)20)11(18)6-15-10(17)5-4-9(16)13-15/h4-5,8H,3,6-7H2,1-2H3,(H,13,16)(H,19,20)
InChIKeyHYMIISUFXMEZAG-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.75
Rot. Bonds6

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

2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid (PubChem CID 60829222) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid
PubChem CID60829222
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-3-8(2)14(7-12(19)20)11(18)6-15-10(17)5-4-9(16)13-15/h4-5,8H,3,6-7H2,1-2H3,(H,13,16)(H,19,20)
InChIKeyHYMIISUFXMEZAG-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

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

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Related Compounds

2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265081
2-(3,6-Dioxo-3,6-dihydropyridazin-1(2H)-yl)propanoic acid
CID 16787150
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 43170362
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 43170800
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid
CID 43354354
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetic acid
CID 43356157
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetate
CID 43407597
2-[[2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetyl]amino]acetic acid
CID 43465285
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-[4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperazin-1-yl]acetic acid
CID 43521218
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573293

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid (CID 60829222) is 2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid?
The InChIKey is HYMIISUFXMEZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-8(2)14(7-12(19)20)11(18)6-15-10(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 2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid?
2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic 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 2-[butan-2-yl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 60829222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).