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

C12H17N3O5 — CID 62819295

IUPAC2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)Cn1[nH]c(=O)ccc1=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-4-14(12(2,3)11(19)20)10(18)7-15-9(17)6-5-8(16)13-15/h5-6H,4,7H2,1-3H3,(H,13,16)(H,19,20)
InChIKeyKLHZPOPLFNSERY-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.75
Rot. Bonds5

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

2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62819295) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62819295
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)Cn1[nH]c(=O)ccc1=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-4-14(12(2,3)11(19)20)10(18)7-15-9(17)6-5-8(16)13-15/h5-6H,4,7H2,1-3H3,(H,13,16)(H,19,20)
InChIKeyKLHZPOPLFNSERY-UHFFFAOYSA-N
XLogP-0.75
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid (CID 62819295) is 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid is CCN(C(=O)Cn1[nH]c(=O)ccc1=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is KLHZPOPLFNSERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-4-14(12(2,3)11(19)20)10(18)7-15-9(17)6-5-8(16)13-15/h5-6H,4,7H2,1-3H3,(H,13,16)(H,19,20).
What are the key properties of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid?
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.75, 5 rotatable bonds, 2 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]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62819295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).