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

C16H17N3O4 — CID 119201712

IUPAC2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1ccc(=O)n(C)n1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H17N3O4/c1-3-16(15(22)23,11-7-5-4-6-8-11)17-14(21)12-9-10-13(20)19(2)18-12/h4-10H,3H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyUCRWVEWNJJZFFR-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.90
Rot. Bonds5

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

2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid (PubChem CID 119201712) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid
PubChem CID119201712
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1ccc(=O)n(C)n1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H17N3O4/c1-3-16(15(22)23,11-7-5-4-6-8-11)17-14(21)12-9-10-13(20)19(2)18-12/h4-10H,3H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyUCRWVEWNJJZFFR-UHFFFAOYSA-N
XLogP0.90
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
CID 120977741
2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2-phenylbutanoic acid
CID 119201770
N-(3-hydroxy-2-methylbutan-2-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 115884570
1-methyl-6-oxo-N-(2-phenylethyl)pyridazine-3-carboxamide
CID 42161813
N-[(1R)-2-hydroxy-1-phenylethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 103772693
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid
CID 119201669
N-[(2S)-butan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 42443185
2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid
CID 119201684
2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
CID 139013521
(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
2-[(5-chlorothiophene-2-carbonyl)amino]-2-phenylbutanoic acid
CID 68637832

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid?
The IUPAC name of 2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid (CID 119201712) is 2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid is CCC(NC(=O)c1ccc(=O)n(C)n1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid?
The InChIKey is UCRWVEWNJJZFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-3-16(15(22)23,11-7-5-4-6-8-11)17-14(21)12-9-10-13(20)19(2)18-12/h4-10H,3H2,1-2H3,(H,17,21)(H,22,23).
What are the key properties of 2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid?
2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid has a molecular weight of 315.33 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid is sourced from PubChem (CID 119201712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).