methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate

C13H19N3O5 — CID 43404313

IUPACmethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H19N3O5/c1-8(2)6-9(13(20)21-3)14-11(18)7-16-12(19)5-4-10(17)15-16/h4-5,8-9H,6-7H2,1-3H3,(H,14,18)(H,15,17)
InChIKeyCFPJWEAJIWBZTC-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.76
Rot. Bonds6

About methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate

methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate (PubChem CID 43404313) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate
PubChem CID43404313
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Namemethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H19N3O5/c1-8(2)6-9(13(20)21-3)14-11(18)7-16-12(19)5-4-10(17)15-16/h4-5,8-9H,6-7H2,1-3H3,(H,14,18)(H,15,17)
InChIKeyCFPJWEAJIWBZTC-UHFFFAOYSA-N
XLogP-0.76
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

Fumaric acid bis(leucine methyl ester) amide
CID 11667830
methyl acryloyl-L-alanyl-L-leucyl-L-leucinate
CID 164889214
Methyl 2-(but-2-enoylamino)-4-methylpentanoate
CID 4656118
methyl 2-[(2E)but-2-enamido]-4-methylpentanoate
CID 6177295
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate
CID 40640407
methyl (2R)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate
CID 40640408
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170139
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 43170362
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
CID 43356405
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate
CID 43422667
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid
CID 43618794
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate
CID 43623889

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate (CID 43404313) is methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate?
The InChIKey is CFPJWEAJIWBZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8(2)6-9(13(20)21-3)14-11(18)7-16-12(19)5-4-10(17)15-16/h4-5,8-9H,6-7H2,1-3H3,(H,14,18)(H,15,17).
What are the key properties of methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate has a molecular weight of 297.31 g/mol, XLogP of -0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 43404313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).