1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid

C22H21NO5S — CID 23337570

IUPAC1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO5S/c24-19(23-13-7-12-17(23)21(26)27)14-18(20(25)15-8-3-1-4-9-15)29-22(28)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H,26,27)
InChIKeyIZVFJWQTZREPAP-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.28
Rot. Bonds7

About 1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid

1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23337570) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID23337570
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO5S/c24-19(23-13-7-12-17(23)21(26)27)14-18(20(25)15-8-3-1-4-9-15)29-22(28)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H,26,27)
InChIKeyIZVFJWQTZREPAP-UHFFFAOYSA-N
XLogP3.28
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid (CID 23337570) is 1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid is O=C(SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IZVFJWQTZREPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c24-19(23-13-7-12-17(23)21(26)27)14-18(20(25)15-8-3-1-4-9-15)29-22(28)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H,26,27).
What are the key properties of 1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 411.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23337570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).