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

C17H19N3O3 — CID 138054881

IUPAC2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid
SMILESCCC(CNC(=O)c1ccc(C)nn1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H19N3O3/c1-3-17(16(22)23,13-7-5-4-6-8-13)11-18-15(21)14-10-9-12(2)19-20-14/h4-10H,3,11H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyUXUCIEOQDDTWII-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.95
Rot. Bonds6

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

2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid (PubChem CID 138054881) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid
PubChem CID138054881
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid
SMILESCCC(CNC(=O)c1ccc(C)nn1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H19N3O3/c1-3-17(16(22)23,13-7-5-4-6-8-13)11-18-15(21)14-10-9-12(2)19-20-14/h4-10H,3,11H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyUXUCIEOQDDTWII-UHFFFAOYSA-N
XLogP1.95
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid
CID 136547991
N-(2-hydroxy-2-methylpropyl)-6-methylpyridazine-3-carboxamide
CID 118545198
2-[[(3,5-dimethylpyridine-2-carbonyl)amino]methyl]-2-phenylbutanoic acid
CID 138054880
2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid
CID 138054879
6-methyl-N-propylpyridazine-3-carboxamide
CID 110705181
N-[(2S)-2-hydroxypropyl]-6-methylpyridazine-3-carboxamide
CID 131169237
N-[3-(dimethylamino)propyl]-6-methylpyridazine-3-carboxamide
CID 110705198
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
N-[2-(2-methoxyphenyl)ethyl]-6-methylpyridazine-3-carboxamide
CID 110705225
5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685814
2-ethyl-2-[[[6-(ethylcarbamoyl)pyridazin-3-yl]amino]methyl]butanoic acid
CID 115430062
2-ethyl-5,5,5-trifluoro-2-phenylpentanoic acid
CID 79426124

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid?
The IUPAC name of 2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid (CID 138054881) is 2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid?
The canonical SMILES for 2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid is CCC(CNC(=O)c1ccc(C)nn1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid?
The InChIKey is UXUCIEOQDDTWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-17(16(22)23,13-7-5-4-6-8-13)11-18-15(21)14-10-9-12(2)19-20-14/h4-10H,3,11H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid?
2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid has a molecular weight of 313.36 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid is sourced from PubChem (CID 138054881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).