3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid

C12H13Cl3N2O3 — CID 43467624

IUPAC3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid
SMILESCC(C)(C)C(NC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H13Cl3N2O3/c1-12(2,3)9(11(19)20)17-10(18)8-7(15)6(14)5(13)4-16-8/h4,9H,1-3H3,(H,17,18)(H,19,20)
InChIKeyIYALPUHEYWSEQD-UHFFFAOYSA-N
MW339.61 g/mol
LogP3.27
Rot. Bonds3

About 3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid

3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid (PubChem CID 43467624) has the molecular formula C12H13Cl3N2O3 and a molecular weight of 339.61 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid
PubChem CID43467624
Molecular FormulaC12H13Cl3N2O3
Molecular Weight339.61 g/mol
Exact Mass338.00
IUPAC Name3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid
SMILESCC(C)(C)C(NC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H13Cl3N2O3/c1-12(2,3)9(11(19)20)17-10(18)8-7(15)6(14)5(13)4-16-8/h4,9H,1-3H3,(H,17,18)(H,19,20)
InChIKeyIYALPUHEYWSEQD-UHFFFAOYSA-N
XLogP3.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.61
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid (CID 43467624) is 3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid is CC(C)(C)C(NC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid?
The InChIKey is IYALPUHEYWSEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O3/c1-12(2,3)9(11(19)20)17-10(18)8-7(15)6(14)5(13)4-16-8/h4,9H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid?
3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid has a molecular weight of 339.61 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43467624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).