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

C12H17N3O5 — CID 79265931

IUPAC2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-12(2,3)14(7-11(19)20)10(18)6-15-9(17)5-4-8(16)13-15/h4-5H,6-7H2,1-3H3,(H,13,16)(H,19,20)
InChIKeyAIRILVULVZHGPF-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.75
Rot. Bonds4

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

2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid (PubChem CID 79265931) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid
PubChem CID79265931
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-12(2,3)14(7-11(19)20)10(18)6-15-9(17)5-4-8(16)13-15/h4-5H,6-7H2,1-3H3,(H,13,16)(H,19,20)
InChIKeyAIRILVULVZHGPF-UHFFFAOYSA-N
XLogP-0.75
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265081
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788579
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]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-(3,6-dioxo-1H-pyridazin-2-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43500745
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
2-[cyclopropylmethyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid
CID 43655404

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid (CID 79265931) is 2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid?
The InChIKey is AIRILVULVZHGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-12(2,3)14(7-11(19)20)10(18)6-15-9(17)5-4-8(16)13-15/h4-5H,6-7H2,1-3H3,(H,13,16)(H,19,20).
What are the key properties of 2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid?
2-[tert-butyl-[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, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 79265931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).