2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid

C17H19N3O4 — CID 139013521

IUPAC2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
SMILESCC(NC(=O)c1ccc(=O)n(C)n1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H19N3O4/c1-11(13(17(23)24)10-12-6-4-3-5-7-12)18-16(22)14-8-9-15(21)20(2)19-14/h3-9,11,13H,10H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyJBEGXFDFJGKHAN-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.84
Rot. Bonds6

About 2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid

2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid (PubChem CID 139013521) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
PubChem CID139013521
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
SMILESCC(NC(=O)c1ccc(=O)n(C)n1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H19N3O4/c1-11(13(17(23)24)10-12-6-4-3-5-7-12)18-16(22)14-8-9-15(21)20(2)19-14/h3-9,11,13H,10H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyJBEGXFDFJGKHAN-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid
CID 120540952
1-methyl-6-oxo-N-(2-phenylethyl)pyridazine-3-carboxamide
CID 42161813
4-methyl-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]pentanoic acid
CID 43091764
N-[(1R)-2-hydroxy-1-phenylethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 103772693
N-[(2S)-butan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 42443185
N-(4-hydroxybutan-2-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 81041108
(2R)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]pentanoic acid
CID 107562869
(2S)-4-amino-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-4-oxobutanoic acid
CID 61142499
N-[1-(2-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 17429467
2-cyclopropyl-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]acetic acid
CID 62697253
1-methyl-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-6-oxopyridazine-3-carboxamide
CID 42933561
(2S)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119366410

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid (CID 139013521) is 2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid is CC(NC(=O)c1ccc(=O)n(C)n1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid?
The InChIKey is JBEGXFDFJGKHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11(13(17(23)24)10-12-6-4-3-5-7-12)18-16(22)14-8-9-15(21)20(2)19-14/h3-9,11,13H,10H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of 2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid?
2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid has a molecular weight of 329.36 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 139013521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).