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

C12H17N3O5 — CID 62042204

IUPAC4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-12(2,6-5-11(19)20)13-9(17)7-15-10(18)4-3-8(16)14-15/h3-4H,5-7H2,1-2H3,(H,13,17)(H,14,16)(H,19,20)
InChIKeySPYGGCVLOCZLSN-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.70
Rot. Bonds6

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

4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 62042204) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID62042204
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-12(2,6-5-11(19)20)13-9(17)7-15-10(18)4-3-8(16)14-15/h3-4H,5-7H2,1-2H3,(H,13,17)(H,14,16)(H,19,20)
InChIKeySPYGGCVLOCZLSN-UHFFFAOYSA-N
XLogP-0.70
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 ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-Methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 167018489
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170139
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43170711
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
CID 43356405
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid
CID 43359933
2-cyclopropyl-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 43360296
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid
CID 43618794
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoate
CID 43623889
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanoic acid
CID 43630713
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]butanoic acid
CID 60826283
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 61136938
(2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
CID 61137084

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid (CID 62042204) is 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is SPYGGCVLOCZLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-12(2,6-5-11(19)20)13-9(17)7-15-10(18)4-3-8(16)14-15/h3-4H,5-7H2,1-2H3,(H,13,17)(H,14,16)(H,19,20).
What are the key properties of 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid?
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 62042204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).