2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid

C12H18N4O4 — CID 114393999

IUPAC2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid
SMILESCCN(C)c1cnn(CC(NC(C)=O)C(=O)O)c(=O)c1
InChIInChI=1S/C12H18N4O4/c1-4-15(3)9-5-11(18)16(13-6-9)7-10(12(19)20)14-8(2)17/h5-6,10H,4,7H2,1-3H3,(H,14,17)(H,19,20)
InChIKeyTWAHQZPQHRZUID-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.71
Rot. Bonds6

About 2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid

2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid (PubChem CID 114393999) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid
PubChem CID114393999
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid
SMILESCCN(C)c1cnn(CC(NC(C)=O)C(=O)O)c(=O)c1
InChIInChI=1S/C12H18N4O4/c1-4-15(3)9-5-11(18)16(13-6-9)7-10(12(19)20)14-8(2)17/h5-6,10H,4,7H2,1-3H3,(H,14,17)(H,19,20)
InChIKeyTWAHQZPQHRZUID-UHFFFAOYSA-N
XLogP-0.71
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid (CID 114393999) is 2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid is CCN(C)c1cnn(CC(NC(C)=O)C(=O)O)c(=O)c1.
What is the InChIKey of 2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid?
The InChIKey is TWAHQZPQHRZUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-4-15(3)9-5-11(18)16(13-6-9)7-10(12(19)20)14-8(2)17/h5-6,10H,4,7H2,1-3H3,(H,14,17)(H,19,20).
What are the key properties of 2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid?
2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid is sourced from PubChem (CID 114393999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).