2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid

C11H13NO4 — CID 163000699

IUPAC2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid
SMILESC[C@H](CC(=O)O)Cc1ncccc1C(=O)O
InChIInChI=1S/C11H13NO4/c1-7(6-10(13)14)5-9-8(11(15)16)3-2-4-12-9/h2-4,7H,5-6H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyXXBHNXCTBWSVCQ-ZETCQYMHSA-N
MW223.23 g/mol
LogP1.43
Rot. Bonds5

About 2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid

2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid (PubChem CID 163000699) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid
PubChem CID163000699
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid
SMILESC[C@H](CC(=O)O)Cc1ncccc1C(=O)O
InChIInChI=1S/C11H13NO4/c1-7(6-10(13)14)5-9-8(11(15)16)3-2-4-12-9/h2-4,7H,5-6H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyXXBHNXCTBWSVCQ-ZETCQYMHSA-N
XLogP1.43
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropyl)pyridine-3-carboxylic acid
CID 83914927
2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid
CID 175980080
2-(chloromethyl)pyridine-3-carboxylic acid
CID 19829123
2-[(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)methyl]pyridine-3-carboxylic acid
CID 139637596
2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid
CID 66808540
1-[2-[(2S)-2-hydroxypropyl]-3-pyridinyl]ethanone
CID 166906639
2-(aminooxymethyl)pyridine-3-carboxylic acid
CID 127018679
2-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyridine-3-carboxylic acid
CID 114198494
4-[(3-carbamoyl-2-pyridinyl)amino]-3-methylbutanoic acid
CID 81065361
4-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutanoic acid
CID 62934312
2-[(1-pyridin-2-ylethylamino)methyl]pyridine-3-carboxylic acid
CID 114198630
N,N-dimethyl-2-(2-methylpropyl)pyridine-3-carboxamide
CID 58286837

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid (CID 163000699) is 2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid is C[C@H](CC(=O)O)Cc1ncccc1C(=O)O.
What is the InChIKey of 2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid?
The InChIKey is XXBHNXCTBWSVCQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(6-10(13)14)5-9-8(11(15)16)3-2-4-12-9/h2-4,7H,5-6H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of 2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid?
2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 163000699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).