1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid

C11H17NO5S — CID 168690223

IUPAC1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)C(CCSC)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H17NO5S/c1-17-11(16)8(3-4-18-2)12-6-7(10(14)15)5-9(12)13/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyUAYNRKREBGATNV-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.21
Rot. Bonds6

About 1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid

1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690223) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690223
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)C(CCSC)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H17NO5S/c1-17-11(16)8(3-4-18-2)12-6-7(10(14)15)5-9(12)13/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyUAYNRKREBGATNV-UHFFFAOYSA-N
XLogP0.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 168690223) is 1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid is COC(=O)C(CCSC)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is UAYNRKREBGATNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-17-11(16)8(3-4-18-2)12-6-7(10(14)15)5-9(12)13/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).