(2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid

C12H14N2O4S — CID 63856027

IUPAC(2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCSc1ncccc1C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-19-10-8(3-2-4-13-10)11(16)14-6-7(15)5-9(14)12(17)18/h2-4,7,9,15H,5-6H2,1H3,(H,17,18)/t7-,9+/m1/s1
InChIKeyUTYMESBQBRODET-APPZFPTMSA-N
MW282.32 g/mol
LogP0.46
Rot. Bonds3

About (2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 63856027) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID63856027
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCSc1ncccc1C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-19-10-8(3-2-4-13-10)11(16)14-6-7(15)5-9(14)12(17)18/h2-4,7,9,15H,5-6H2,1H3,(H,17,18)/t7-,9+/m1/s1
InChIKeyUTYMESBQBRODET-APPZFPTMSA-N
XLogP0.46
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 55259968
4-hydroxy-1-(quinoline-8-carbonyl)pyrrolidine-2-carboxylic acid
CID 43356945
1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107433153
1-(3-aminopyridine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113447652
(2S,4S)-1-(3-aminopyridine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104742427
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823
[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 86286766
(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
CID 79000986
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 39902934
(2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 63856754
(2S)-4-hydroxy-1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 81445364

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 63856027) is (2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid is CSc1ncccc1C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UTYMESBQBRODET-APPZFPTMSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-19-10-8(3-2-4-13-10)11(16)14-6-7(15)5-9(14)12(17)18/h2-4,7,9,15H,5-6H2,1H3,(H,17,18)/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63856027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).