4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid

C11H12Cl2N2O3 — CID 114037038

IUPAC4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1nc(Cl)ccc1Cl)CC(=O)O
InChIInChI=1S/C11H12Cl2N2O3/c1-6(4-9(16)17)5-14-11(18)10-7(12)2-3-8(13)15-10/h2-3,6H,4-5H2,1H3,(H,14,18)(H,16,17)
InChIKeyYZVCCWANJALDCH-UHFFFAOYSA-N
MW291.13 g/mol
LogP2.23
Rot. Bonds5

About 4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid

4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 114037038) has the molecular formula C11H12Cl2N2O3 and a molecular weight of 291.13 g/mol. Its IUPAC name is 4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID114037038
Molecular FormulaC11H12Cl2N2O3
Molecular Weight291.13 g/mol
Exact Mass290.02
IUPAC Name4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1nc(Cl)ccc1Cl)CC(=O)O
InChIInChI=1S/C11H12Cl2N2O3/c1-6(4-9(16)17)5-14-11(18)10-7(12)2-3-8(13)15-10/h2-3,6H,4-5H2,1H3,(H,14,18)(H,16,17)
InChIKeyYZVCCWANJALDCH-UHFFFAOYSA-N
XLogP2.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.23
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

(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 103622853
3,6-dichloro-N-(1-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
CID 79249197
4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81064597
6-amino-3-chloro-N-(2-methylpropyl)pyridine-2-carboxamide
CID 62156560
3,6-dichloro-N-hexan-2-ylpyridine-2-carboxamide
CID 62200974
4-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063453
3,6-dichloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-2-carboxamide
CID 134025831
3,6-dichloropyridine-2-carbohydrazide
CID 45278328
3,6-dichloro-N-(3-propan-2-yloxypropyl)pyridine-2-carboxamide
CID 60690676
3,6-dichloro-N-[4-(dimethylamino)butan-2-yl]pyridine-2-carboxamide
CID 54968177
3,6-dichloro-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 60692450
4-benzamido-3-methylbutanoic acid
CID 81064617

Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid (CID 114037038) is 4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid is CC(CNC(=O)c1nc(Cl)ccc1Cl)CC(=O)O.
What is the InChIKey of 4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is YZVCCWANJALDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3/c1-6(4-9(16)17)5-14-11(18)10-7(12)2-3-8(13)15-10/h2-3,6H,4-5H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid?
4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 291.13 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 114037038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).