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

C11H15N3O5S — CID 104906128

IUPAC(2R)-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-/m1/s1
InChIKeySFESHBHVVFZUJO-SSDOTTSWSA-N
MW301.32 g/mol
LogP-1.14
Rot. Bonds7

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

(2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104906128) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104906128
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name(2R)-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-/m1/s1
InChIKeySFESHBHVVFZUJO-SSDOTTSWSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 104906128) is (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-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 (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SFESHBHVVFZUJO-SSDOTTSWSA-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-/m1/s1.
What are the key properties of (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-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 (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).