1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C21H27NO5S — CID 23337517

IUPAC1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27NO5S/c1-13(23)28-17(12-18(24)22-11-5-6-16(22)20(26)27)19(25)14-7-9-15(10-8-14)21(2,3)4/h7-10,16-17H,5-6,11-12H2,1-4H3,(H,26,27)
InChIKeyARPOQGUTFIKRSM-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.28
Rot. Bonds6

About 1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 23337517) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID23337517
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27NO5S/c1-13(23)28-17(12-18(24)22-11-5-6-16(22)20(26)27)19(25)14-7-9-15(10-8-14)21(2,3)4/h7-10,16-17H,5-6,11-12H2,1-4H3,(H,26,27)
InChIKeyARPOQGUTFIKRSM-UHFFFAOYSA-N
XLogP3.28
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-[3-Acetylsulfanyl-4-(3-fluoro-phenyl)-2-methyl-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
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1-(3-Acetylsulfanyl-2-methyl-4-oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxylic acid
CID 44351448
(2S)-1-[(2S,3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 44351494
1-[3-Acetylsulfanyl-4-(4-bromo-phenyl)-2-methyl-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 44351703
(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid
CID 12805608
(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid
CID 15942736
1-(2-Benzoylsulfanylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 20430909
1-[3-Benzoylsulfanyl-4-(4-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337512
1-(3-Acetylsulfanyl-4-indan-5-yl-4-oxo-butyryl)-pyrrolidine-2-carboxylic acid
CID 23337514
1-[3-Acetylsulfanyl-4-(4-chloro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337515

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 23337517) is 1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ARPOQGUTFIKRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-13(23)28-17(12-18(24)22-11-5-6-16(22)20(26)27)19(25)14-7-9-15(10-8-14)21(2,3)4/h7-10,16-17H,5-6,11-12H2,1-4H3,(H,26,27).
What are the key properties of 1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 405.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetylsulfanyl-4-(4-tert-butylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23337517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).