(2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid

C12H20N2O4S — CID 114124049

IUPAC(2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCSC1CCC(NC(=O)N2C[C@H](O)C[C@H]2C(=O)O)C1
InChIInChI=1S/C12H20N2O4S/c1-19-9-3-2-7(4-9)13-12(18)14-6-8(15)5-10(14)11(16)17/h7-10,15H,2-6H2,1H3,(H,13,18)(H,16,17)/t7?,8-,9?,10+/m1/s1
InChIKeyNSTCGFYHHBFYEN-RGWUEKKESA-N
MW288.37 g/mol
LogP0.50
Rot. Bonds3

About (2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 114124049) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID114124049
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name(2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCSC1CCC(NC(=O)N2C[C@H](O)C[C@H]2C(=O)O)C1
InChIInChI=1S/C12H20N2O4S/c1-19-9-3-2-7(4-9)13-12(18)14-6-8(15)5-10(14)11(16)17/h7-10,15H,2-6H2,1H3,(H,13,18)(H,16,17)/t7?,8-,9?,10+/m1/s1
InChIKeyNSTCGFYHHBFYEN-RGWUEKKESA-N
XLogP0.50
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61187010
(2S,4R)-1-(cyclooctylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841825
4-hydroxy-1-[(1-methylpiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61222918
1-[(3,3-dimethylcyclopentyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 113364557
(2S,4R)-4-hydroxy-1-[(2-methylcyclopropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63844255
1-[(3-ethylcyclohexyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64743536
(2R,4R)-1-[(1-cyclopropylpyrrolidin-3-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000138
(2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64712230
(2S,4S)-4-hydroxy-1-[(1-propylpiperidin-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713575
1-[(1-ethylpiperidin-3-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61478315
(2S,4R)-4-hydroxy-1-(oxan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63843068
(2R,4R)-4-hydroxy-1-(thian-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104870656

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 114124049) is (2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid is CSC1CCC(NC(=O)N2C[C@H](O)C[C@H]2C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NSTCGFYHHBFYEN-RGWUEKKESA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-19-9-3-2-7(4-9)13-12(18)14-6-8(15)5-10(14)11(16)17/h7-10,15H,2-6H2,1H3,(H,13,18)(H,16,17)/t7?,8-,9?,10+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114124049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).