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

C17H19NO5S — CID 23337623

IUPAC1-(3-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C17H19NO5S/c1-11(19)24-14(16(21)12-6-3-2-4-7-12)10-15(20)18-9-5-8-13(18)17(22)23/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,22,23)
InChIKeyBZLDTPSEBXTDQG-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.98
Rot. Bonds6

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

1-(3-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23337623) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-(3-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID23337623
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name1-(3-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C17H19NO5S/c1-11(19)24-14(16(21)12-6-3-2-4-7-12)10-15(20)18-9-5-8-13(18)17(22)23/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,22,23)
InChIKeyBZLDTPSEBXTDQG-UHFFFAOYSA-N
XLogP1.98
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.98
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-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid (CID 23337623) is 1-(3-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid is CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 1-(3-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BZLDTPSEBXTDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-11(19)24-14(16(21)12-6-3-2-4-7-12)10-15(20)18-9-5-8-13(18)17(22)23/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,22,23).
What are the key properties of 1-(3-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
1-(3-acetylsulfanyl-4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 1.98, 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-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23337623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).