(2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid

C13H18N2O5S — CID 79000595

IUPAC(2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1csc(=O)n1CCCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-8-7-21-13(20)14(8)4-2-3-11(17)15-6-9(16)5-10(15)12(18)19/h7,9-10,16H,2-6H2,1H3,(H,18,19)/t9-,10-/m1/s1
InChIKeyOOPJPXKRSSBOBE-NXEZZACHSA-N
MW314.36 g/mol
LogP0.04
Rot. Bonds5

About (2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid

(2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 79000595) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID79000595
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1csc(=O)n1CCCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-8-7-21-13(20)14(8)4-2-3-11(17)15-6-9(16)5-10(15)12(18)19/h7,9-10,16H,2-6H2,1H3,(H,18,19)/t9-,10-/m1/s1
InChIKeyOOPJPXKRSSBOBE-NXEZZACHSA-N
XLogP0.04
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one
CID 66291430
1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 63031459
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
CID 175485111
(2S,4S)-4-hydroxy-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 64712518
(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 79000297
3-(4-hydroxybutyl)-4-methyl-1,3-thiazol-2-one
CID 43509713
3-methyl-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 63146625
(2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 61153698
(2R,4R)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 79000619
(2S)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151966

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid (CID 79000595) is (2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid is Cc1csc(=O)n1CCCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OOPJPXKRSSBOBE-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8-7-21-13(20)14(8)4-2-3-11(17)15-6-9(16)5-10(15)12(18)19/h7,9-10,16H,2-6H2,1H3,(H,18,19)/t9-,10-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid?
(2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).