3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid

C11H15N2O3+ — CID 3988388

IUPAC3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)c1ccc[nH+]c1)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-7(2)9(11(15)16)13-10(14)8-4-3-5-12-6-8/h3-7,9H,1-2H3,(H,13,14)(H,15,16)/p+1
InChIKeyQBWUAJGXNZOAQO-UHFFFAOYSA-O
MW223.25 g/mol
LogP0.34
Rot. Bonds4

About 3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid

3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid (PubChem CID 3988388) has the molecular formula C11H15N2O3+ and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid
PubChem CID3988388
Molecular FormulaC11H15N2O3+
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)c1ccc[nH+]c1)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-7(2)9(11(15)16)13-10(14)8-4-3-5-12-6-8/h3-7,9H,1-2H3,(H,13,14)(H,15,16)/p+1
InChIKeyQBWUAJGXNZOAQO-UHFFFAOYSA-O
XLogP0.34
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-2-(pyridin-1-ium-3-carbonylamino)butanoic acid
CID 3431523
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
3-methyl-2-(pyridine-3-carbonylamino)butanoic acid;hydrochloride
CID 52993255
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 79009327
3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
CID 119169850
(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 103804178
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523
(2S)-2-benzamido-3-phenylbutanoic acid
CID 18652423

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid (CID 3988388) is 3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid is CC(C)C(NC(=O)c1ccc[nH+]c1)C(=O)O.
What is the InChIKey of 3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid?
The InChIKey is QBWUAJGXNZOAQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N2O3/c1-7(2)9(11(15)16)13-10(14)8-4-3-5-12-6-8/h3-7,9H,1-2H3,(H,13,14)(H,15,16)/p+1.
What are the key properties of 3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid?
3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid has a molecular weight of 223.25 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid is sourced from PubChem (CID 3988388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).