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

C11H15N3O5S — CID 43170189

IUPAC2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C11H15N3O5S/c1-20-5-4-7(11(18)19)12-9(16)6-14-10(17)3-2-8(15)13-14/h2-3,7H,4-6H2,1H3,(H,12,16)(H,13,15)(H,18,19)
InChIKeySFESHBHVVFZUJO-UHFFFAOYSA-N
MW301.32 g/mol
LogP-1.14
Rot. Bonds7

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

2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43170189) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43170189
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C11H15N3O5S/c1-20-5-4-7(11(18)19)12-9(16)6-14-10(17)3-2-8(15)13-14/h2-3,7H,4-6H2,1H3,(H,12,16)(H,13,15)(H,18,19)
InChIKeySFESHBHVVFZUJO-UHFFFAOYSA-N
XLogP-1.14
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid
CID 177058218
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]propanoic acid
CID 43170800
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43172649
3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359191
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]amino]pentanoic acid
CID 43630713
(2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 54991207
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 61136916
(4R)-3-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144326
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61152565
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]thiolane-3-carboxylic acid
CID 61689613

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 43170189) is 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O.
What is the InChIKey of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SFESHBHVVFZUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-20-5-4-7(11(18)19)12-9(16)6-14-10(17)3-2-8(15)13-14/h2-3,7H,4-6H2,1H3,(H,12,16)(H,13,15)(H,18,19).
What are the key properties of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 301.32 g/mol, XLogP of -1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43170189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).