(2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C13H18N2O4S — CID 14805046

IUPAC(2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ncc(CO)c([C@H]2N[C@@H](C(=O)O)C(C)(C)S2)c1O
InChIInChI=1S/C13H18N2O4S/c1-6-9(17)8(7(5-16)4-14-6)11-15-10(12(18)19)13(2,3)20-11/h4,10-11,15-17H,5H2,1-3H3,(H,18,19)/t10-,11-/m0/s1
InChIKeyYDDQARJCIVRCJE-QWRGUYRKSA-N
MW298.36 g/mol
LogP1.15
Rot. Bonds3

About (2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 14805046) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID14805046
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ncc(CO)c([C@H]2N[C@@H](C(=O)O)C(C)(C)S2)c1O
InChIInChI=1S/C13H18N2O4S/c1-6-9(17)8(7(5-16)4-14-6)11-15-10(12(18)19)13(2,3)20-11/h4,10-11,15-17H,5H2,1-3H3,(H,18,19)/t10-,11-/m0/s1
InChIKeyYDDQARJCIVRCJE-QWRGUYRKSA-N
XLogP1.15
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

N-(5'-Phosphopyridoxyl)-D-Alanine
CID 446862
Metadoxine
CID 115198
N-(5'-phosphopyridoxyl)-L-alanine
CID 444773
2-[3-Hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
CID 353316
N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate
CID 4324
Pyridoxyl-Glutamic Acid-5'-Monophosphate
CID 444293
2-[O-Phosphonopyridoxyl]-amino-pentanoic acid
CID 444861
N-Pyridoxyl-2-Methylalanine-5-Phosphate
CID 445009
N-Pyridoxyl-Glycine-5-Monophosphate
CID 445062
N-Pyridoxyl-D-glutamic acid-5'-monophosphate
CID 4369489
N6-((3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methylene)-L-lysine
CID 135412779
(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propanoic acid
CID 44290127

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 14805046) is (2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is Cc1ncc(CO)c([C@H]2N[C@@H](C(=O)O)C(C)(C)S2)c1O.
What is the InChIKey of (2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YDDQARJCIVRCJE-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-6-9(17)8(7(5-16)4-14-6)11-15-10(12(18)19)13(2,3)20-11/h4,10-11,15-17H,5H2,1-3H3,(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 14805046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).