3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid

C17H19N3O4 — CID 56922525

IUPAC3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)Cn1nc(-c2ccccc2)ccc1=O)C(=O)O
InChIInChI=1S/C17H19N3O4/c1-11(2)16(17(23)24)18-14(21)10-20-15(22)9-8-13(19-20)12-6-4-3-5-7-12/h3-9,11,16H,10H2,1-2H3,(H,18,21)(H,23,24)
InChIKeyGIZVTXPOTNDREZ-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.14
Rot. Bonds6

About 3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid

3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid (PubChem CID 56922525) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
PubChem CID56922525
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)Cn1nc(-c2ccccc2)ccc1=O)C(=O)O
InChIInChI=1S/C17H19N3O4/c1-11(2)16(17(23)24)18-14(21)10-20-15(22)9-8-13(19-20)12-6-4-3-5-7-12/h3-9,11,16H,10H2,1-2H3,(H,18,21)(H,23,24)
InChIKeyGIZVTXPOTNDREZ-UHFFFAOYSA-N
XLogP1.14
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid
CID 53368098
2-(6-oxo-3-phenylpyridazin-1-yl)-N-propan-2-ylacetamide
CID 5057313
(2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95395393
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95394973
methyl (2S)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]propanoate
CID 91901510
N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 124854962
(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 51048855
(2S,3S)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 95394867
N-(3-hydroxybutyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 111429019
N-(3-oxo-1-phenylbutan-2-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 75479453
N-[1-(4-ethylphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 47051909
(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid
CID 95395022

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid (CID 56922525) is 3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid is CC(C)C(NC(=O)Cn1nc(-c2ccccc2)ccc1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is GIZVTXPOTNDREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11(2)16(17(23)24)18-14(21)10-20-15(22)9-8-13(19-20)12-6-4-3-5-7-12/h3-9,11,16H,10H2,1-2H3,(H,18,21)(H,23,24).
What are the key properties of 3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid?
3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 329.36 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 56922525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).