1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C20H23NO5S — CID 23337514

IUPAC1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H23NO5S/c1-12(22)27-17(11-18(23)21-9-3-6-16(21)20(25)26)19(24)15-8-7-13-4-2-5-14(13)10-15/h7-8,10,16-17H,2-6,9,11H2,1H3,(H,25,26)
InChIKeyWHCYDTKPNWWNJB-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.47
Rot. Bonds6

About 1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 23337514) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID23337514
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H23NO5S/c1-12(22)27-17(11-18(23)21-9-3-6-16(21)20(25)26)19(24)15-8-7-13-4-2-5-14(13)10-15/h7-8,10,16-17H,2-6,9,11H2,1H3,(H,25,26)
InChIKeyWHCYDTKPNWWNJB-UHFFFAOYSA-N
XLogP2.47
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.47
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

1-[3-Acetylsulfanyl-4-(3-fluoro-phenyl)-2-methyl-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 44351427
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
(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-(4-tert-butyl-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337517
1-[3-Acetylsulfanyl-4-(3-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337526
1-[3-Benzoylsulfanyl-4-(3-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337528
1-(3-Acetylsulfanyl-4-naphthalen-2-yl-4-oxo-butyryl)-pyrrolidine-2-carboxylic acid
CID 23337557
1-(3-Benzoylsulfanyl-4-oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxylic acid
CID 23337570
1-[3-Acetylsulfanyl-4-(4-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337574

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 23337514) is 1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WHCYDTKPNWWNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-12(22)27-17(11-18(23)21-9-3-6-16(21)20(25)26)19(24)15-8-7-13-4-2-5-14(13)10-15/h7-8,10,16-17H,2-6,9,11H2,1H3,(H,25,26).
What are the key properties of 1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
1-[3-acetylsulfanyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 2.47, 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-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23337514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).