(2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid

C16H19NO4S — CID 86735054

IUPAC(2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(SCCCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C16H19NO4S/c18-14(17-10-4-8-13(17)15(19)20)9-5-11-22-16(21)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,19,20)/t13-/m0/s1
InChIKeyYUCWECHOCFOBTK-ZDUSSCGKSA-N
MW321.40 g/mol
LogP2.42
Rot. Bonds6

About (2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 86735054) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID86735054
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(SCCCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C16H19NO4S/c18-14(17-10-4-8-13(17)15(19)20)9-5-11-22-16(21)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,19,20)/t13-/m0/s1
InChIKeyYUCWECHOCFOBTK-ZDUSSCGKSA-N
XLogP2.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077
(2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22809669
(2R)-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371594
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
(2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 22809670
(2S)-1-[4-(5-phenyltetrazol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124702735
(2S)-1-(4-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 15384175
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
(2R)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54494835
(2R)-1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922238
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid (CID 86735054) is (2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid is O=C(SCCCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YUCWECHOCFOBTK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO4S/c18-14(17-10-4-8-13(17)15(19)20)9-5-11-22-16(21)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86735054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).