(2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid

C22H23NO4S — CID 88773807

IUPAC(2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid
SMILESCC(CSC(=O)c1ccccc1)C(=O)N1CCC(c2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C22H23NO4S/c1-15(14-28-22(27)17-10-6-3-7-11-17)20(24)23-13-12-18(19(23)21(25)26)16-8-4-2-5-9-16/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15?,18?,19-/m0/s1
InChIKeyYFVOWMSPWJKZHO-PPSBMQLTSA-N
MW397.50 g/mol
LogP3.67
Rot. Bonds6

About (2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid

(2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 88773807) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid
PubChem CID88773807
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid
SMILESCC(CSC(=O)c1ccccc1)C(=O)N1CCC(c2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C22H23NO4S/c1-15(14-28-22(27)17-10-6-3-7-11-17)20(24)23-13-12-18(19(23)21(25)26)16-8-4-2-5-9-16/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15?,18?,19-/m0/s1
InChIKeyYFVOWMSPWJKZHO-PPSBMQLTSA-N
XLogP3.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid (CID 88773807) is (2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid is CC(CSC(=O)c1ccccc1)C(=O)N1CCC(c2ccccc2)[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is YFVOWMSPWJKZHO-PPSBMQLTSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-15(14-28-22(27)17-10-6-3-7-11-17)20(24)23-13-12-18(19(23)21(25)26)16-8-4-2-5-9-16/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15?,18?,19-/m0/s1.
What are the key properties of (2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid?
(2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88773807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).