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

C11H15N3O5S — CID 61152565

IUPAC(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](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)/t7-/m0/s1
InChIKeySFESHBHVVFZUJO-ZETCQYMHSA-N
MW301.32 g/mol
LogP-1.14
Rot. Bonds7

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

(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61152565) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61152565
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](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)/t7-/m0/s1
InChIKeySFESHBHVVFZUJO-ZETCQYMHSA-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 (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid
CID 60830974
(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 51048855
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 141307777
(2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid
CID 95394952
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 107363290
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
(2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 95395343
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 61152547
2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 108788660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 61152565) is (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SFESHBHVVFZUJO-ZETCQYMHSA-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)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-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 (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61152565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).