3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid

C12H17N3O5 — CID 60832424

IUPAC3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-8(2)14(6-5-12(19)20)11(18)7-15-10(17)4-3-9(16)13-15/h3-4,8H,5-7H2,1-2H3,(H,13,16)(H,19,20)
InChIKeyPACLQRDJMGASJB-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.75
Rot. Bonds6

About 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid

3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 60832424) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID60832424
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-8(2)14(6-5-12(19)20)11(18)7-15-10(17)4-3-9(16)13-15/h3-4,8H,5-7H2,1-2H3,(H,13,16)(H,19,20)
InChIKeyPACLQRDJMGASJB-UHFFFAOYSA-N
XLogP-0.75
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid with MolForge

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Related Compounds

3-(3-Hydroxy-6-oxo-6H-pyridazin-1-yl)-propionic acid
CID 543990
2-(3,6-Dioxo-3,6-dihydropyridazin-1(2H)-yl)propanoic acid
CID 16787150
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 43170623
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 43170800
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43172649
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetic acid
CID 43356157
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid
CID 43359933
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43469221
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]acetic acid
CID 54901506
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 54917536
2-[cyclopropyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetic acid
CID 54946253
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate
CID 54978349

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid (CID 60832424) is 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is PACLQRDJMGASJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-8(2)14(6-5-12(19)20)11(18)7-15-10(17)4-3-9(16)13-15/h3-4,8H,5-7H2,1-2H3,(H,13,16)(H,19,20).
What are the key properties of 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60832424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).