2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid

C11H15N3O5 — CID 64581704

IUPAC2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
SMILESCC(=O)NC(Cn1[nH]c(=O)c(C)c(C)c1=O)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-5-6(2)10(17)14(13-9(5)16)4-8(11(18)19)12-7(3)15/h8H,4H2,1-3H3,(H,12,15)(H,13,16)(H,18,19)
InChIKeyFMJUSVJERWKDHP-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.26
Rot. Bonds4

About 2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid

2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid (PubChem CID 64581704) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
PubChem CID64581704
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
SMILESCC(=O)NC(Cn1[nH]c(=O)c(C)c(C)c1=O)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-5-6(2)10(17)14(13-9(5)16)4-8(11(18)19)12-7(3)15/h8H,4H2,1-3H3,(H,12,15)(H,13,16)(H,18,19)
InChIKeyFMJUSVJERWKDHP-UHFFFAOYSA-N
XLogP-1.26
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid (CID 64581704) is 2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid is CC(=O)NC(Cn1[nH]c(=O)c(C)c(C)c1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The InChIKey is FMJUSVJERWKDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-5-6(2)10(17)14(13-9(5)16)4-8(11(18)19)12-7(3)15/h8H,4H2,1-3H3,(H,12,15)(H,13,16)(H,18,19).
What are the key properties of 2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid is sourced from PubChem (CID 64581704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).