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

C11H15N3O5 — CID 61136916

IUPAC(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-6(2)10(11(18)19)12-8(16)5-14-9(17)4-3-7(15)13-14/h3-4,6,10H,5H2,1-2H3,(H,12,16)(H,13,15)(H,18,19)/t10-/m0/s1
InChIKeyHDYBXAQLXYLHAK-JTQLQIEISA-N
MW269.26 g/mol
LogP-1.24
Rot. Bonds5

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

(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 61136916) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID61136916
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-6(2)10(11(18)19)12-8(16)5-14-9(17)4-3-7(15)13-14/h3-4,6,10H,5H2,1-2H3,(H,12,16)(H,13,15)(H,18,19)/t10-/m0/s1
InChIKeyHDYBXAQLXYLHAK-JTQLQIEISA-N
XLogP-1.24
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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(2S)-2-[amino-[(E)-but-2-enoyl]amino]-3-methylbutanoic acid
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(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 175962691
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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]-4-methylsulfanylbutanoic acid
CID 43170189
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 43170362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid (CID 61136916) is (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid is CC(C)[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]-3-methylbutanoic acid?
The InChIKey is HDYBXAQLXYLHAK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15N3O5/c1-6(2)10(11(18)19)12-8(16)5-14-9(17)4-3-7(15)13-14/h3-4,6,10H,5H2,1-2H3,(H,12,16)(H,13,15)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 61136916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).