3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide

C13H19BrN2O3 — CID 82033893

IUPAC3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide
SMILESCC(C)C(NC(=O)CC[n+]1ccccc1)C(=O)O.[Br-]
InChIInChI=1S/C13H18N2O3.BrH/c1-10(2)12(13(17)18)14-11(16)6-9-15-7-4-3-5-8-15;/h3-5,7-8,10,12H,6,9H2,1-2H3,(H-,14,16,17,18);1H
InChIKeyYGLSRSMENGZUPI-UHFFFAOYSA-N
MW331.21 g/mol
LogP-2.41
Rot. Bonds6

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

3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide (PubChem CID 82033893) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide.

Molecular Properties

Compound Name3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide
PubChem CID82033893
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide
SMILESCC(C)C(NC(=O)CC[n+]1ccccc1)C(=O)O.[Br-]
InChIInChI=1S/C13H18N2O3.BrH/c1-10(2)12(13(17)18)14-11(16)6-9-15-7-4-3-5-8-15;/h3-5,7-8,10,12H,6,9H2,1-2H3,(H-,14,16,17,18);1H
InChIKeyYGLSRSMENGZUPI-UHFFFAOYSA-N
XLogP-2.41
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 5-2.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide
CID 82033904
N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
CID 102302103
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
(2S)-2-[(5-amino-4-methylpentanoyl)amino]-3-methylbutanoic acid
CID 82010947
N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
CID 132839555
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
CID 119368120
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475
(2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid
CID 102019018
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603
(2R)-2-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 79010789
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide?
The IUPAC name of 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide (CID 82033893) is 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide.
What is the SMILES notation for 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide?
The canonical SMILES for 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide is CC(C)C(NC(=O)CC[n+]1ccccc1)C(=O)O.[Br-].
What is the InChIKey of 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide?
The InChIKey is YGLSRSMENGZUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.BrH/c1-10(2)12(13(17)18)14-11(16)6-9-15-7-4-3-5-8-15;/h3-5,7-8,10,12H,6,9H2,1-2H3,(H-,14,16,17,18);1H.
What are the key properties of 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide?
3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide has a molecular weight of 331.21 g/mol, XLogP of -2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide is sourced from PubChem (CID 82033893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).