2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid

C12H13Cl3N2O3 — CID 60827580

IUPAC2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H13Cl3N2O3/c1-3-6(2)17(5-8(18)19)12(20)11-10(15)9(14)7(13)4-16-11/h4,6H,3,5H2,1-2H3,(H,18,19)
InChIKeyCSFQWLSAADQVED-UHFFFAOYSA-N
MW339.61 g/mol
LogP3.37
Rot. Bonds5

About 2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid

2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid (PubChem CID 60827580) has the molecular formula C12H13Cl3N2O3 and a molecular weight of 339.61 g/mol. Its IUPAC name is 2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid
PubChem CID60827580
Molecular FormulaC12H13Cl3N2O3
Molecular Weight339.61 g/mol
Exact Mass338.00
IUPAC Name2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H13Cl3N2O3/c1-3-6(2)17(5-8(18)19)12(20)11-10(15)9(14)7(13)4-16-11/h4,6H,3,5H2,1-2H3,(H,18,19)
InChIKeyCSFQWLSAADQVED-UHFFFAOYSA-N
XLogP3.37
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.61
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid (CID 60827580) is 2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid?
The InChIKey is CSFQWLSAADQVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O3/c1-3-6(2)17(5-8(18)19)12(20)11-10(15)9(14)7(13)4-16-11/h4,6H,3,5H2,1-2H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid?
2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid has a molecular weight of 339.61 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(3,4,5-trichloropyridine-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 60827580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).