2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid

C14H21N3O4 — CID 62817743

IUPAC2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCCCCn1nc(C(=O)N(C)C(C)(C)C(=O)O)ccc1=O
InChIInChI=1S/C14H21N3O4/c1-5-6-9-17-11(18)8-7-10(15-17)12(19)16(4)14(2,3)13(20)21/h7-8H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyCASYBZOIAVAMAX-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.98
Rot. Bonds6

About 2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid

2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 62817743) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID62817743
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCCCCn1nc(C(=O)N(C)C(C)(C)C(=O)O)ccc1=O
InChIInChI=1S/C14H21N3O4/c1-5-6-9-17-11(18)8-7-10(15-17)12(19)16(4)14(2,3)13(20)21/h7-8H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyCASYBZOIAVAMAX-UHFFFAOYSA-N
XLogP0.98
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid (CID 62817743) is 2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid is CCCCn1nc(C(=O)N(C)C(C)(C)C(=O)O)ccc1=O.
What is the InChIKey of 2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is CASYBZOIAVAMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-6-9-17-11(18)8-7-10(15-17)12(19)16(4)14(2,3)13(20)21/h7-8H,5-6,9H2,1-4H3,(H,20,21).
What are the key properties of 2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid?
2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyl-6-oxopyridazine-3-carbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).