3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid

C11H13ClN2O3 — CID 64670517

IUPAC3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C11H13ClN2O3/c1-11(2,5-9(15)16)14-10(17)7-3-4-8(12)13-6-7/h3-4,6H,5H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyKTSIFQINFAMABE-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.72
Rot. Bonds4

About 3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid

3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 64670517) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid
PubChem CID64670517
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C11H13ClN2O3/c1-11(2,5-9(15)16)14-10(17)7-3-4-8(12)13-6-7/h3-4,6H,5H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyKTSIFQINFAMABE-UHFFFAOYSA-N
XLogP1.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.72
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-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide
CID 22336258
3-[(5-chloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 64671499
3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64670730
3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid
CID 64670755
6-chloro-N-ethylpyridine-3-carboxamide
CID 819370
3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 55267358
3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid
CID 64670702
6-chloro-N-(2,3-dihydroxy-2-methylpropyl)pyridine-3-carboxamide
CID 66169235
3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 64670872
3-methyl-3-(naphthalene-2-carbonylamino)butanoic acid
CID 64672120
tert-butyl N-[(6-chloropyridine-3-carbonyl)amino]carbamate
CID 16654125
6-chloro-N-(cyanomethyl)pyridine-3-carboxamide
CID 61248726

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid (CID 64670517) is 3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)c1ccc(Cl)nc1.
What is the InChIKey of 3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is KTSIFQINFAMABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-11(2,5-9(15)16)14-10(17)7-3-4-8(12)13-6-7/h3-4,6H,5H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid?
3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 256.69 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64670517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).