(2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C11H20N2O4S — CID 104869130

IUPAC(2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCSCC(C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-3-18-6-7(2)12-11(17)13-5-8(14)4-9(13)10(15)16/h7-9,14H,3-6H2,1-2H3,(H,12,17)(H,15,16)/t7?,8-,9-/m0/s1
InChIKeyOYVKYQKGQQSXHR-NPPUSCPJSA-N
MW276.36 g/mol
LogP0.36
Rot. Bonds5

About (2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 104869130) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is (2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID104869130
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name(2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCSCC(C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-3-18-6-7(2)12-11(17)13-5-8(14)4-9(13)10(15)16/h7-9,14H,3-6H2,1-2H3,(H,12,17)(H,15,16)/t7?,8-,9-/m0/s1
InChIKeyOYVKYQKGQQSXHR-NPPUSCPJSA-N
XLogP0.36
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.36
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
(2R,4R)-1-(hexan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999993
(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
(2S,4S)-1-(1-ethoxypropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714650
(2S,4R)-1-(1-cyclopropylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63995741
(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113493669
(2S,4R)-1-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 82939026
(2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64644214
(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,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 104869130) is (2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid is CCSCC(C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is OYVKYQKGQQSXHR-NPPUSCPJSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-3-18-6-7(2)12-11(17)13-5-8(14)4-9(13)10(15)16/h7-9,14H,3-6H2,1-2H3,(H,12,17)(H,15,16)/t7?,8-,9-/m0/s1.
What are the key properties of (2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104869130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).