5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C22H23NO5S — CID 13362060

IUPAC5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)SCCC(=O)N2C(C(=O)O)CCC2c2ccccc2O)cc1
InChIInChI=1S/C22H23NO5S/c1-14-6-8-15(9-7-14)22(28)29-13-12-20(25)23-17(10-11-18(23)21(26)27)16-4-2-3-5-19(16)24/h2-9,17-18,24H,10-13H2,1H3,(H,26,27)
InChIKeyUKKAQMSRKQAAHT-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.78
Rot. Bonds6

About 5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 13362060) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID13362060
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)SCCC(=O)N2C(C(=O)O)CCC2c2ccccc2O)cc1
InChIInChI=1S/C22H23NO5S/c1-14-6-8-15(9-7-14)22(28)29-13-12-20(25)23-17(10-11-18(23)21(26)27)16-4-2-3-5-19(16)24/h2-9,17-18,24H,10-13H2,1H3,(H,26,27)
InChIKeyUKKAQMSRKQAAHT-UHFFFAOYSA-N
XLogP3.78
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 13362060) is 5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)SCCC(=O)N2C(C(=O)O)CCC2c2ccccc2O)cc1.
What is the InChIKey of 5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UKKAQMSRKQAAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-14-6-8-15(9-7-14)22(28)29-13-12-20(25)23-17(10-11-18(23)21(26)27)16-4-2-3-5-19(16)24/h2-9,17-18,24H,10-13H2,1H3,(H,26,27).
What are the key properties of 5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13362060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).