3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid

C13H19N3O4 — CID 60827148

IUPAC3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
SMILESCn1nc(C(=O)N(CCC(=O)O)C(C)(C)C)ccc1=O
InChIInChI=1S/C13H19N3O4/c1-13(2,3)16(8-7-11(18)19)12(20)9-5-6-10(17)15(4)14-9/h5-6H,7-8H2,1-4H3,(H,18,19)
InChIKeyCYMCIOMKMJWNHE-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.50
Rot. Bonds4

About 3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid

3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid (PubChem CID 60827148) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
PubChem CID60827148
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
SMILESCn1nc(C(=O)N(CCC(=O)O)C(C)(C)C)ccc1=O
InChIInChI=1S/C13H19N3O4/c1-13(2,3)16(8-7-11(18)19)12(20)9-5-6-10(17)15(4)14-9/h5-6H,7-8H2,1-4H3,(H,18,19)
InChIKeyCYMCIOMKMJWNHE-UHFFFAOYSA-N
XLogP0.50
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid (CID 60827148) is 3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid is Cn1nc(C(=O)N(CCC(=O)O)C(C)(C)C)ccc1=O.
What is the InChIKey of 3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid?
The InChIKey is CYMCIOMKMJWNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)16(8-7-11(18)19)12(20)9-5-6-10(17)15(4)14-9/h5-6H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid?
3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 60827148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).