3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid

C13H17ClN2O3 — CID 113263258

IUPAC3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)c1ccnc(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-12(2,11(18)19)13(3,4)16-10(17)8-5-6-15-9(14)7-8/h5-7H,1-4H3,(H,16,17)(H,18,19)
InChIKeySCAVYBMXAPERON-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.35
Rot. Bonds4

About 3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid

3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 113263258) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID113263258
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)c1ccnc(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-12(2,11(18)19)13(3,4)16-10(17)8-5-6-15-9(14)7-8/h5-7H,1-4H3,(H,16,17)(H,18,19)
InChIKeySCAVYBMXAPERON-UHFFFAOYSA-N
XLogP2.35
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.35
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

N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-chloropyridine-4-carboxamide
CID 61217075
3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 103791321
3-[(2-chloropyridine-4-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 104877898
3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450
1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
CID 24723731
2,2,3-trimethyl-3-[(4-methylbenzoyl)amino]butanoic acid
CID 65261439
2-chloro-N-(2-hydroxy-2,3-dimethylbutyl)pyridine-4-carboxamide
CID 111483981
1-(2-chloro-4-pyridinyl)-2-(methylamino)ethanone
CID 82655374
3-[(2,4-dichlorobenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261533
tert-butyl (2S)-2-[(2-chloropyridine-4-carbonyl)amino]propanoate
CID 103822368
2-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide
CID 35371155
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid
CID 65261387

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid (CID 113263258) is 3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)c1ccnc(Cl)c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is SCAVYBMXAPERON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-12(2,11(18)19)13(3,4)16-10(17)8-5-6-15-9(14)7-8/h5-7H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 113263258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).