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

C13H19N3O5 — CID 60825763

IUPAC3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H19N3O5/c1-13(2,3)15(7-6-12(20)21)11(19)8-16-10(18)5-4-9(17)14-16/h4-5H,6-8H2,1-3H3,(H,14,17)(H,20,21)
InChIKeyQMXALZWQWPTLFB-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.36
Rot. Bonds5

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

3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid (PubChem CID 60825763) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
PubChem CID60825763
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H19N3O5/c1-13(2,3)15(7-6-12(20)21)11(19)8-16-10(18)5-4-9(17)14-16/h4-5H,6-8H2,1-3H3,(H,14,17)(H,20,21)
InChIKeyQMXALZWQWPTLFB-UHFFFAOYSA-N
XLogP-0.36
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid (CID 60825763) is 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid?
The InChIKey is QMXALZWQWPTLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-13(2,3)15(7-6-12(20)21)11(19)8-16-10(18)5-4-9(17)14-16/h4-5H,6-8H2,1-3H3,(H,14,17)(H,20,21).
What are the key properties of 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid?
3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 60825763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).