2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid

C13H19N3O5 — CID 79789069

IUPAC2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1ccc(=O)n(CCOC)n1)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-13(2,12(19)20)14-11(18)9-5-6-10(17)16(15-9)7-8-21-3/h5-6H,4,7-8H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyNBLCXBLEGYOVLF-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.13
Rot. Bonds7

About 2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid

2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 79789069) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid
PubChem CID79789069
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1ccc(=O)n(CCOC)n1)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-13(2,12(19)20)14-11(18)9-5-6-10(17)16(15-9)7-8-21-3/h5-6H,4,7-8H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyNBLCXBLEGYOVLF-UHFFFAOYSA-N
XLogP-0.13
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid (CID 79789069) is 2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1ccc(=O)n(CCOC)n1)C(=O)O.
What is the InChIKey of 2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is NBLCXBLEGYOVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-13(2,12(19)20)14-11(18)9-5-6-10(17)16(15-9)7-8-21-3/h5-6H,4,7-8H2,1-3H3,(H,14,18)(H,19,20).
What are the key properties of 2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid?
2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79789069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).