(2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid

C11H19NO4S — CID 28778378

IUPAC(2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)SCC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C11H19NO4S/c1-11(2,3)17-6-9(14)12-5-7(13)4-8(12)10(15)16/h7-8,13H,4-6H2,1-3H3,(H,15,16)/t7-,8+/m1/s1
InChIKeyYWQDMPXXICCMSN-SFYZADRCSA-N
MW261.34 g/mol
LogP0.56
Rot. Bonds3

About (2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 28778378) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is (2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID28778378
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name(2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)SCC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C11H19NO4S/c1-11(2,3)17-6-9(14)12-5-7(13)4-8(12)10(15)16/h7-8,13H,4-6H2,1-3H3,(H,15,16)/t7-,8+/m1/s1
InChIKeyYWQDMPXXICCMSN-SFYZADRCSA-N
XLogP0.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
(2R,4R)-1-(3-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000057
(2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 61152101
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 46841621
(2S,4R)-4-hydroxy-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 30053802
1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43209800
(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 28777898
(2S)-4-hydroxy-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104864507
(2R,4R)-1-(2-ethoxyacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778390
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 28778378) is (2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(C)SCC(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is YWQDMPXXICCMSN-SFYZADRCSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-11(2,3)17-6-9(14)12-5-7(13)4-8(12)10(15)16/h7-8,13H,4-6H2,1-3H3,(H,15,16)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 261.34 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 28778378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).