(2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid

C10H17NO4S — CID 61152101

IUPAC(2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)SCC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-6(2)16-5-9(13)11-4-7(12)3-8(11)10(14)15/h6-8,12H,3-5H2,1-2H3,(H,14,15)/t7?,8-/m0/s1
InChIKeyLREOKRQUAOLJNT-MQWKRIRWSA-N
MW247.32 g/mol
LogP0.17
Rot. Bonds4

About (2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 61152101) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID61152101
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name(2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)SCC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-6(2)16-5-9(13)11-4-7(12)3-8(11)10(14)15/h6-8,12H,3-5H2,1-2H3,(H,14,15)/t7?,8-/m0/s1
InChIKeyLREOKRQUAOLJNT-MQWKRIRWSA-N
XLogP0.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-hydroxy-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 30053802
(2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778378
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
(2R,4R)-1-(4-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81079737
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 46841621
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
4-hydroxy-1-[3-(propan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61157499
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
(2S,4R)-1-[3-(ethylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842673
(2R,4R)-1-(3-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000057

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid (CID 61152101) is (2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid is CC(C)SCC(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LREOKRQUAOLJNT-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-6(2)16-5-9(13)11-4-7(12)3-8(11)10(14)15/h6-8,12H,3-5H2,1-2H3,(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61152101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).