(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid

C12H14N2O4S — CID 64714414

IUPAC(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CSc1ccncc1
InChIInChI=1S/C12H14N2O4S/c15-8-5-10(12(17)18)14(6-8)11(16)7-19-9-1-3-13-4-2-9/h1-4,8,10,15H,5-7H2,(H,17,18)/t8-,10-/m0/s1
InChIKeyWQHUZJUINUAOEM-WPRPVWTQSA-N
MW282.32 g/mol
LogP0.22
Rot. Bonds4

About (2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 64714414) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID64714414
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CSc1ccncc1
InChIInChI=1S/C12H14N2O4S/c15-8-5-10(12(17)18)14(6-8)11(16)7-19-9-1-3-13-4-2-9/h1-4,8,10,15H,5-7H2,(H,17,18)/t8-,10-/m0/s1
InChIKeyWQHUZJUINUAOEM-WPRPVWTQSA-N
XLogP0.22
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43359751
(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712652
(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 64714756
(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 79000297
(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714567
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712988
5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid
CID 107432749
(2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841630
4-hydroxy-1-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61200630
(2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712321
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
(2R,4R)-4-hydroxy-1-[methyl(2-pyridin-4-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79000392

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid (CID 64714414) is (2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)CSc1ccncc1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WQHUZJUINUAOEM-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-8-5-10(12(17)18)14(6-8)11(16)7-19-9-1-3-13-4-2-9/h1-4,8,10,15H,5-7H2,(H,17,18)/t8-,10-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).