3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid

C12H13Cl3N2O3 — CID 43239976

IUPAC3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H13Cl3N2O3/c1-3-5(2)9(12(19)20)17-11(18)10-8(15)7(14)6(13)4-16-10/h4-5,9H,3H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUTHMBKAJSZTYIU-UHFFFAOYSA-N
MW339.61 g/mol
LogP3.27
Rot. Bonds5

About 3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid

3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid (PubChem CID 43239976) has the molecular formula C12H13Cl3N2O3 and a molecular weight of 339.61 g/mol. Its IUPAC name is 3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid
PubChem CID43239976
Molecular FormulaC12H13Cl3N2O3
Molecular Weight339.61 g/mol
Exact Mass338.00
IUPAC Name3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H13Cl3N2O3/c1-3-5(2)9(12(19)20)17-11(18)10-8(15)7(14)6(13)4-16-10/h4-5,9H,3H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUTHMBKAJSZTYIU-UHFFFAOYSA-N
XLogP3.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

3,4,5-trichloro-N-[(2S)-1-hydroxybutan-2-yl]pyridine-2-carboxamide
CID 93041499
2-[(3,4,5-trichloropyridine-2-carbonyl)amino]hexanoic acid
CID 43387014
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 8569441
3,3-dimethyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]butanoic acid
CID 43467624
(2S,3S)-2-[(3-chloropyridine-4-carbonyl)amino]-3-methylpentanoic acid
CID 66462208
(2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 110835380
3,4,5-trichloro-N-(1-hydroxy-4-methylpentan-2-yl)pyridine-2-carboxamide
CID 61245347
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2R,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054092
(2R,3R)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054086
(2S)-2-[(3-aminopyridine-2-carbonyl)amino]-3-methylpentanoic acid
CID 104741920
(2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid
CID 110836847

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid (CID 43239976) is 3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid is CCC(C)C(NC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid?
The InChIKey is UTHMBKAJSZTYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O3/c1-3-5(2)9(12(19)20)17-11(18)10-8(15)7(14)6(13)4-16-10/h4-5,9H,3H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid?
3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid has a molecular weight of 339.61 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 43239976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).