(2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

C10H18N2O6S — CID 64644214

IUPAC(2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS(C)(=O)=O)NC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C10H18N2O6S/c1-6(5-19(2,17)18)11-10(16)12-4-7(13)3-8(12)9(14)15/h6-8,13H,3-5H2,1-2H3,(H,11,16)(H,14,15)/t6?,7-,8+/m1/s1
InChIKeyCUXBZOABQATNGJ-VVXQKDJTSA-N
MW294.33 g/mol
LogP-1.35
Rot. Bonds4

About (2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 64644214) has the molecular formula C10H18N2O6S and a molecular weight of 294.33 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID64644214
Molecular FormulaC10H18N2O6S
Molecular Weight294.33 g/mol
Exact Mass294.09
IUPAC Name(2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS(C)(=O)=O)NC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C10H18N2O6S/c1-6(5-19(2,17)18)11-10(16)12-4-7(13)3-8(12)9(14)15/h6-8,13H,3-5H2,1-2H3,(H,11,16)(H,14,15)/t6?,7-,8+/m1/s1
InChIKeyCUXBZOABQATNGJ-VVXQKDJTSA-N
XLogP-1.35
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-(butan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714443
(2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714663
(2R,4R)-1-(heptan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999501
4-hydroxy-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61198027
(2R,4R)-1-(hexan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999993
(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113493669
(2S,4R)-1-(1-cyclopropylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63995741
(2S,4R)-1-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 82939026
(2S,4S)-1-(1-ethoxypropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714650
(2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104869130
(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64713050
(2S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54955310

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 64644214) is (2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is CC(CS(C)(=O)=O)NC(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CUXBZOABQATNGJ-VVXQKDJTSA-N. The full InChI is InChI=1S/C10H18N2O6S/c1-6(5-19(2,17)18)11-10(16)12-4-7(13)3-8(12)9(14)15/h6-8,13H,3-5H2,1-2H3,(H,11,16)(H,14,15)/t6?,7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of -1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64644214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).