(3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate

C23H23NO5S — CID 88734281

IUPAC(3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(C(=O)c1ccccc1)C(C(=O)OC(=O)[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C23H23NO5S/c1-15(25)30-21(20(26)17-11-6-3-7-12-17)19(16-9-4-2-5-10-16)23(28)29-22(27)18-13-8-14-24-18/h2-7,9-12,18-19,21,24H,8,13-14H2,1H3/t18-,19?,21?/m0/s1
InChIKeyIALLJBPCYRZACE-JSOIOWGOSA-N
MW425.51 g/mol
LogP3.12
Rot. Bonds7

About (3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate

(3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 88734281) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is (3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate
PubChem CID88734281
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name(3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(C(=O)c1ccccc1)C(C(=O)OC(=O)[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C23H23NO5S/c1-15(25)30-21(20(26)17-11-6-3-7-12-17)19(16-9-4-2-5-10-16)23(28)29-22(27)18-13-8-14-24-18/h2-7,9-12,18-19,21,24H,8,13-14H2,1H3/t18-,19?,21?/m0/s1
InChIKeyIALLJBPCYRZACE-JSOIOWGOSA-N
XLogP3.12
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate (CID 88734281) is (3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(C(=O)c1ccccc1)C(C(=O)OC(=O)[C@@H]1CCCN1)c1ccccc1.
What is the InChIKey of (3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is IALLJBPCYRZACE-JSOIOWGOSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-15(25)30-21(20(26)17-11-6-3-7-12-17)19(16-9-4-2-5-10-16)23(28)29-22(27)18-13-8-14-24-18/h2-7,9-12,18-19,21,24H,8,13-14H2,1H3/t18-,19?,21?/m0/s1.
What are the key properties of (3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
(3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88734281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).