2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid

C13H17BrN2O3 — CID 114037105

IUPAC2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cccnc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-3-13(4-2,12(18)19)8-16-11(17)9-6-5-7-15-10(9)14/h5-7H,3-4,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXWAOFHGIHJKCNP-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.46
Rot. Bonds6

About 2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid

2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 114037105) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID114037105
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cccnc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-3-13(4-2,12(18)19)8-16-11(17)9-6-5-7-15-10(9)14/h5-7H,3-4,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXWAOFHGIHJKCNP-UHFFFAOYSA-N
XLogP2.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2-[[(2-methylpyridine-3-carbonyl)amino]methyl]butanoic acid
CID 115429550
2-ethyl-2-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]butanoic acid
CID 113308420
2-bromo-N-(2-methyl-2-phenylpropyl)pyridine-3-carboxamide
CID 103752335
2-bromo-N-(2-ethoxy-2-methylpropyl)pyridine-3-carboxamide
CID 105343028
methyl 2-[(2-bromopyridine-3-carbonyl)amino]acetate
CID 103752231
2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid
CID 82826947
2-[[(3-bromopyridine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533259
2-bromo-N-(2,2-dimethylheptyl)pyridine-3-carboxamide
CID 103755991
2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 113255164
2-bromo-N-[(2-ethylphenyl)methyl]pyridine-3-carboxamide
CID 103752820
2-bromo-N-[(2R)-2-hydroxypropyl]pyridine-3-carboxamide
CID 103886003
2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 107986918

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid (CID 114037105) is 2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1cccnc1Br)C(=O)O.
What is the InChIKey of 2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is XWAOFHGIHJKCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-13(4-2,12(18)19)8-16-11(17)9-6-5-7-15-10(9)14/h5-7H,3-4,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 114037105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).