(2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid

C13H17ClN2O3 — CID 114036543

IUPAC(2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)nc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-7(12(18)19)15-11(17)8-5-9(13(2,3)4)16-10(14)6-8/h5-7H,1-4H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyBRSUMMFZBUTWKZ-ZETCQYMHSA-N
MW284.74 g/mol
LogP2.24
Rot. Bonds3

About (2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid

(2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid (PubChem CID 114036543) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid
PubChem CID114036543
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)nc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-7(12(18)19)15-11(17)8-5-9(13(2,3)4)16-10(14)6-8/h5-7H,1-4H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyBRSUMMFZBUTWKZ-ZETCQYMHSA-N
XLogP2.24
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.24
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

2-tert-butyl-6-chloro-N-(4-hydroxybutyl)pyridine-4-carboxamide
CID 106841535
2-tert-butyl-6-chloro-N-(2,2-dimethylcyclopropyl)pyridine-4-carboxamide
CID 113379890
2-tert-butyl-6-chloro-N-(oxetan-3-yl)pyridine-4-carboxamide
CID 113379994
N-(1-amino-1-oxopropan-2-yl)-2-chloro-6-hydrazinylpyridine-4-carboxamide
CID 62243041
2-tert-butyl-6-chloro-N-(2-chloropyrimidin-4-yl)pyridine-4-carboxamide
CID 116794886
3-[(2,6-dichloropyridine-4-carbonyl)amino]butanoic acid
CID 103602717
2-tert-butyl-6-chloro-N-(1,2,4-triazin-3-yl)pyridine-4-carboxamide
CID 114387350
2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid
CID 127019223
2-tert-butyl-6-chloro-N-(3-hydroxy-4-methoxybutyl)pyridine-4-carboxamide
CID 106242999
2,6-dichloro-N-[1-oxo-1-(propylamino)propan-2-yl]pyridine-4-carboxamide
CID 60659620
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid (CID 114036543) is (2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid is C[C@H](NC(=O)c1cc(Cl)nc(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid?
The InChIKey is BRSUMMFZBUTWKZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-7(12(18)19)15-11(17)8-5-9(13(2,3)4)16-10(14)6-8/h5-7H,1-4H3,(H,15,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid?
(2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-tert-butyl-6-chloropyridine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 114036543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).