2-(pyridin-1-ium-3-carbonylamino)acetic acid

C8H9N2O3+ — CID 3613751

IUPAC2-(pyridin-1-ium-3-carbonylamino)acetic acid
SMILESO=C(O)CNC(=O)c1ccc[nH+]c1
InChIInChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)/p+1
InChIKeyZBSGKPYXQINNGF-UHFFFAOYSA-O
MW181.17 g/mol
LogP-0.68
Rot. Bonds3

About 2-(pyridin-1-ium-3-carbonylamino)acetic acid

2-(pyridin-1-ium-3-carbonylamino)acetic acid (PubChem CID 3613751) has the molecular formula C8H9N2O3+ and a molecular weight of 181.17 g/mol. Its IUPAC name is 2-(pyridin-1-ium-3-carbonylamino)acetic acid.

Molecular Properties

Compound Name2-(pyridin-1-ium-3-carbonylamino)acetic acid
PubChem CID3613751
Molecular FormulaC8H9N2O3+
Molecular Weight181.17 g/mol
Exact Mass181.06
IUPAC Name2-(pyridin-1-ium-3-carbonylamino)acetic acid
SMILESO=C(O)CNC(=O)c1ccc[nH+]c1
InChIInChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)/p+1
InChIKeyZBSGKPYXQINNGF-UHFFFAOYSA-O
XLogP-0.68
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(pyridin-1-ium-3-carbonylamino)acetic acid chloride
CID 44658280
6-(pyridin-1-ium-3-carbonylamino)hexanoic acid
CID 3988361
2-benzamidoacetic acid;hydrofluoride
CID 174760685
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid
CID 174051759
3-hydroxy-2-(pyridin-1-ium-3-carbonylamino)butanoic acid
CID 3431523
2-benzamidoacetic acid;prop-2-enamide
CID 175727656
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623
2-[(3-methoxycarbonylbenzoyl)amino]acetic acid
CID 108786639
3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 20787057
2-[(3-propan-2-ylbenzoyl)amino]acetic acid
CID 90058974

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-1-ium-3-carbonylamino)acetic acid?
The IUPAC name of 2-(pyridin-1-ium-3-carbonylamino)acetic acid (CID 3613751) is 2-(pyridin-1-ium-3-carbonylamino)acetic acid.
What is the SMILES notation for 2-(pyridin-1-ium-3-carbonylamino)acetic acid?
The canonical SMILES for 2-(pyridin-1-ium-3-carbonylamino)acetic acid is O=C(O)CNC(=O)c1ccc[nH+]c1.
What is the InChIKey of 2-(pyridin-1-ium-3-carbonylamino)acetic acid?
The InChIKey is ZBSGKPYXQINNGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)/p+1.
What are the key properties of 2-(pyridin-1-ium-3-carbonylamino)acetic acid?
2-(pyridin-1-ium-3-carbonylamino)acetic acid has a molecular weight of 181.17 g/mol, XLogP of -0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-1-ium-3-carbonylamino)acetic acid is sourced from PubChem (CID 3613751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).