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

C11H12Cl2N2O3S — CID 103602658

IUPAC2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1nc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2N2O3S/c1-19-5-4-7(11(17)18)14-10(16)9-6(12)2-3-8(13)15-9/h2-3,7H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyUWWSQKDNGRLFGV-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.32
Rot. Bonds6

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

2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 103602658) has the molecular formula C11H12Cl2N2O3S and a molecular weight of 323.20 g/mol. Its IUPAC name is 2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID103602658
Molecular FormulaC11H12Cl2N2O3S
Molecular Weight323.20 g/mol
Exact Mass321.99
IUPAC Name2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1nc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2N2O3S/c1-19-5-4-7(11(17)18)14-10(16)9-6(12)2-3-8(13)15-9/h2-3,7H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyUWWSQKDNGRLFGV-UHFFFAOYSA-N
XLogP2.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-amino-3-chloro-N-(4-methylsulfanylbutan-2-yl)pyridine-2-carboxamide
CID 113478192
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 103622853
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126440936
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909263
(2S)-2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114036564
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
3,6-dichloro-N-[4-(dimethylamino)butan-2-yl]pyridine-2-carboxamide
CID 54968177

Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 103602658) is 2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1nc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UWWSQKDNGRLFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3S/c1-19-5-4-7(11(17)18)14-10(16)9-6(12)2-3-8(13)15-9/h2-3,7H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 323.20 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 103602658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).