1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid

C21H21NO5S — CID 23337557

IUPAC1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H21NO5S/c1-13(23)28-18(12-19(24)22-10-4-7-17(22)21(26)27)20(25)16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,17-18H,4,7,10,12H2,1H3,(H,26,27)
InChIKeyAXTKUUGLRMYPBN-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.14
Rot. Bonds6

About 1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid

1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23337557) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID23337557
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H21NO5S/c1-13(23)28-18(12-19(24)22-10-4-7-17(22)21(26)27)20(25)16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,17-18H,4,7,10,12H2,1H3,(H,26,27)
InChIKeyAXTKUUGLRMYPBN-UHFFFAOYSA-N
XLogP3.14
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.14
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-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid (CID 23337557) is 1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid is CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of 1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AXTKUUGLRMYPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-13(23)28-18(12-19(24)22-10-4-7-17(22)21(26)27)20(25)16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,17-18H,4,7,10,12H2,1H3,(H,26,27).
What are the key properties of 1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid?
1-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 3.14, 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-naphthalen-2-yl-4-oxobutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23337557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).