1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid

C23H23NO5S — CID 23337578

IUPAC1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H23NO5S/c1-15(25)30-20(14-21(26)24-13-5-8-19(24)23(28)29)22(27)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,19-20H,5,8,13-14H2,1H3,(H,28,29)
InChIKeyFLZLYXVGRMMKAQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.65
Rot. Bonds7

About 1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid

1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 23337578) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID23337578
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H23NO5S/c1-15(25)30-20(14-21(26)24-13-5-8-19(24)23(28)29)22(27)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,19-20H,5,8,13-14H2,1H3,(H,28,29)
InChIKeyFLZLYXVGRMMKAQ-UHFFFAOYSA-N
XLogP3.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 54499299
(2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid
CID 54532620
(2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 88745968
(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid
CID 15942736
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
(4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 54557419
(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031
(2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 164643870
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
(2R)-1-[2-(4-acetylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119372064
(2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22805631
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid (CID 23337578) is 1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FLZLYXVGRMMKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-15(25)30-20(14-21(26)24-13-5-8-19(24)23(28)29)22(27)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,19-20H,5,8,13-14H2,1H3,(H,28,29).
What are the key properties of 1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid?
1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 425.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23337578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).