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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Related Compounds

(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168695770
1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690228
(3R)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
CID 168695754
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168500023
2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanedioic acid
CID 168692750
4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 43353443
(2S)-3-cyclopropyl-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692820
(2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid
CID 168680339
1-(2-methylsulfanylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 63983679
methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate
CID 23271461
1-[(2S)-1-hydroxybutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690219
1-(1-carboxybutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690197

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).