(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

C11H20N2O5S — CID 113493669

IUPAC(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CCS(C)=O)NC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-7(3-4-19(2)18)12-11(17)13-6-8(14)5-9(13)10(15)16/h7-9,14H,3-6H2,1-2H3,(H,12,17)(H,15,16)/t7?,8?,9-,19?/m0/s1
InChIKeyGGTKOKVVKLCGFP-CEZHFLAPSA-N
MW292.36 g/mol
LogP-0.63
Rot. Bonds5

About (2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 113493669) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID113493669
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CCS(C)=O)NC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-7(3-4-19(2)18)12-11(17)13-6-8(14)5-9(13)10(15)16/h7-9,14H,3-6H2,1-2H3,(H,12,17)(H,15,16)/t7?,8?,9-,19?/m0/s1
InChIKeyGGTKOKVVKLCGFP-CEZHFLAPSA-N
XLogP-0.63
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
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,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
(2R,4R)-1-(heptan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999501
4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113488009
(2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64644214
(2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104866118
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 113493669) is (2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is CC(CCS(C)=O)NC(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GGTKOKVVKLCGFP-CEZHFLAPSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-7(3-4-19(2)18)12-11(17)13-6-8(14)5-9(13)10(15)16/h7-9,14H,3-6H2,1-2H3,(H,12,17)(H,15,16)/t7?,8?,9-,19?/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 113493669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).