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

C12H17N3O5 — CID 65220522

IUPAC2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-7(2)8(12(19)20)5-13-10(17)6-15-11(18)4-3-9(16)14-15/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,14,16)(H,19,20)
InChIKeyBCAYFKVGSQANAP-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.99
Rot. Bonds6

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

2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 65220522) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid
PubChem CID65220522
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-7(2)8(12(19)20)5-13-10(17)6-15-11(18)4-3-9(16)14-15/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,14,16)(H,19,20)
InChIKeyBCAYFKVGSQANAP-UHFFFAOYSA-N
XLogP-0.99
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 43170623
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43170711
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43172649
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
CID 43356405
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467397
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 55008304
3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 60825763
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid
CID 60988544
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoic acid
CID 61006969
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 61136916

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid (CID 65220522) is 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=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]methyl]-3-methylbutanoic acid?
The InChIKey is BCAYFKVGSQANAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(2)8(12(19)20)5-13-10(17)6-15-11(18)4-3-9(16)14-15/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,14,16)(H,19,20).
What are the key properties of 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid?
2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).