(2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid

C13H17ClN2O3 — CID 114037087

IUPAC(2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1cc(Cl)nc(C(C)C)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-4-9(13(18)19)16-12(17)8-5-10(7(2)3)15-11(14)6-8/h5-7,9H,4H2,1-3H3,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyGNHJNGLHODXBHF-VIFPVBQESA-N
MW284.74 g/mol
LogP2.45
Rot. Bonds5

About (2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid

(2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid (PubChem CID 114037087) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid
PubChem CID114037087
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1cc(Cl)nc(C(C)C)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-4-9(13(18)19)16-12(17)8-5-10(7(2)3)15-11(14)6-8/h5-7,9H,4H2,1-3H3,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyGNHJNGLHODXBHF-VIFPVBQESA-N
XLogP2.45
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.45
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-chloro-N-(2-methylpentan-3-yl)-6-propan-2-ylpyridine-4-carboxamide
CID 113379873
2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide
CID 106228697
methyl (2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]propanoate
CID 113379820
2-[(2-chloropyridine-4-carbonyl)amino]butanoic acid
CID 45122335
2-chloro-N-(4-methylpent-1-yn-3-yl)-6-propan-2-ylpyridine-4-carboxamide
CID 114202175
2-chloro-N-hexyl-6-propan-2-ylpyridine-4-carboxamide
CID 113379798
2-chloro-N-(2,2-dimethylbutyl)-6-propan-2-ylpyridine-4-carboxamide
CID 103461104
2-chloro-N-(3-methylbutyl)-6-propan-2-ylpyridine-4-carboxamide
CID 113379713
2-chloro-N-(2-ethoxypropyl)-6-propan-2-ylpyridine-4-carboxamide
CID 113477235
2-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-6-propan-2-ylpyridine-4-carboxamide
CID 106153622
methyl 3-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]propanoate
CID 113379816
2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide
CID 113379908

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid (CID 114037087) is (2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid is CC[C@H](NC(=O)c1cc(Cl)nc(C(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid?
The InChIKey is GNHJNGLHODXBHF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-4-9(13(18)19)16-12(17)8-5-10(7(2)3)15-11(14)6-8/h5-7,9H,4H2,1-3H3,(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid?
(2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 114037087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).