3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid

C21H21N3O4 — CID 53368098

IUPAC3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O)C(=O)O
InChIInChI=1S/C21H21N3O4/c1-13(2)20(21(27)28)22-18(25)12-24-19(26)10-9-17(23-24)16-8-7-14-5-3-4-6-15(14)11-16/h3-11,13,20H,12H2,1-2H3,(H,22,25)(H,27,28)
InChIKeyFMBXWVUQVMIZEY-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.29
Rot. Bonds6

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

3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid (PubChem CID 53368098) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid
PubChem CID53368098
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O)C(=O)O
InChIInChI=1S/C21H21N3O4/c1-13(2)20(21(27)28)22-18(25)12-24-19(26)10-9-17(23-24)16-8-7-14-5-3-4-6-15(14)11-16/h3-11,13,20H,12H2,1-2H3,(H,22,25)(H,27,28)
InChIKeyFMBXWVUQVMIZEY-UHFFFAOYSA-N
XLogP2.29
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 56922525
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95394973
N-naphthalen-1-yl-2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetamide
CID 8699032
(2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95395393
N-[(2,6-difluorophenyl)methyl]-2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetamide
CID 121051414
N-(3-methylsulfanylphenyl)-2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetamide
CID 52901306
2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)-N-(2-pyridin-4-ylethyl)acetamide
CID 121051486
methyl 4-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]benzoate
CID 7664191
2-(6-oxo-3-phenylpyridazin-1-yl)-N-propan-2-ylacetamide
CID 5057313
ethyl 2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]benzoate
CID 41376478
2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)-N-(2-oxochromen-3-yl)acetamide
CID 121051465
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetamide
CID 41376487

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid (CID 53368098) is 3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid is CC(C)C(NC(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is FMBXWVUQVMIZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(2)20(21(27)28)22-18(25)12-24-19(26)10-9-17(23-24)16-8-7-14-5-3-4-6-15(14)11-16/h3-11,13,20H,12H2,1-2H3,(H,22,25)(H,27,28).
What are the key properties of 3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid?
3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 379.42 g/mol, XLogP of 2.29, 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-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 53368098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).