2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid

C11H17NO4S — CID 168704266

IUPAC2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
SMILESCC(=O)SC1CC(=O)N(C(C(=O)O)C(C)C)C1
InChIInChI=1S/C11H17NO4S/c1-6(2)10(11(15)16)12-5-8(4-9(12)14)17-7(3)13/h6,8,10H,4-5H2,1-3H3,(H,15,16)
InChIKeyYEALQSNYGXZIJT-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.98
Rot. Bonds4

About 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid

2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid (PubChem CID 168704266) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
PubChem CID168704266
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
SMILESCC(=O)SC1CC(=O)N(C(C(=O)O)C(C)C)C1
InChIInChI=1S/C11H17NO4S/c1-6(2)10(11(15)16)12-5-8(4-9(12)14)17-7(3)13/h6,8,10H,4-5H2,1-3H3,(H,15,16)
InChIKeyYEALQSNYGXZIJT-UHFFFAOYSA-N
XLogP0.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168698750
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4,4-dimethylpentanoic acid
CID 168704236
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
CID 168704554
S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704281
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168704231
S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168704381
S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704315
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168704238
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 168704262
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168704574
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168713114

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid (CID 168704266) is 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid is CC(=O)SC1CC(=O)N(C(C(=O)O)C(C)C)C1.
What is the InChIKey of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid?
The InChIKey is YEALQSNYGXZIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-6(2)10(11(15)16)12-5-8(4-9(12)14)17-7(3)13/h6,8,10H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid?
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid has a molecular weight of 259.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 168704266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).