2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid

C13H17ClN2O3 — CID 113308451

IUPAC2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cccc(Cl)n1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-13(4-2,12(18)19)8-15-11(17)9-6-5-7-10(14)16-9/h5-7H,3-4,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyFHDBBNWYOHVNHU-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.36
Rot. Bonds6

About 2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid

2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 113308451) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID113308451
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cccc(Cl)n1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-13(4-2,12(18)19)8-15-11(17)9-6-5-7-10(14)16-9/h5-7H,3-4,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyFHDBBNWYOHVNHU-UHFFFAOYSA-N
XLogP2.36
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(2-ethyl-2-hydroxybutyl)pyridine-2-carboxamide
CID 65107379
2-[[(2,6-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429500
6-chloro-N-[2-(dimethylamino)-2-methylpropyl]pyridine-2-carboxamide
CID 62234225
N-(2-acetamidoethyl)-6-chloropyridine-2-carboxamide
CID 62234709
2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid
CID 82826947
2-[[(2-cyclopropylpyrimidine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 75497816
6-chloro-N-(2,3-dimethylbutyl)pyridine-2-carboxamide
CID 64570115
methyl 4-[(6-chloropyridine-2-carbonyl)amino]butanoate
CID 62233867
6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-2-carboxamide
CID 55052492
2-ethyl-2-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]butanoic acid
CID 113308420
2-ethyl-2-[(1,2,5-thiadiazole-3-carbonylamino)methyl]butanoic acid
CID 115429586
2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid
CID 120533419

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid (CID 113308451) is 2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1cccc(Cl)n1)C(=O)O.
What is the InChIKey of 2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is FHDBBNWYOHVNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-13(4-2,12(18)19)8-15-11(17)9-6-5-7-10(14)16-9/h5-7H,3-4,8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 113308451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).