(2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C19H19NO6S — CID 88745968

IUPAC(2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1occ2ccccc12
InChIInChI=1S/C19H19NO6S/c1-11(21)27-15(9-16(22)20-8-4-7-14(20)19(24)25)17(23)18-13-6-3-2-5-12(13)10-26-18/h2-3,5-6,10,14-15H,4,7-9H2,1H3,(H,24,25)/t14-,15?/m0/s1
InChIKeyUMGLNOVEKUXTGS-MLCCFXAWSA-N
MW389.43 g/mol
LogP2.73
Rot. Bonds6

About (2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 88745968) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is (2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID88745968
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name(2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1occ2ccccc12
InChIInChI=1S/C19H19NO6S/c1-11(21)27-15(9-16(22)20-8-4-7-14(20)19(24)25)17(23)18-13-6-3-2-5-12(13)10-26-18/h2-3,5-6,10,14-15H,4,7-9H2,1H3,(H,24,25)/t14-,15?/m0/s1
InChIKeyUMGLNOVEKUXTGS-MLCCFXAWSA-N
XLogP2.73
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 23337578
(2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid
CID 54532620
(2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 54499299
(4R)-3-(3-acetylsulfanyl-4-naphthalen-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 54083626
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
(2S)-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 122111228
(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031
(4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 54557419
1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119355662
1-(2-naphthalen-1-ylacetyl)piperidine-2-carboxylic acid
CID 43822910
(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid
CID 15942736
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 88745968) is (2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1occ2ccccc12.
What is the InChIKey of (2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UMGLNOVEKUXTGS-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-11(21)27-15(9-16(22)20-8-4-7-14(20)19(24)25)17(23)18-13-6-3-2-5-12(13)10-26-18/h2-3,5-6,10,14-15H,4,7-9H2,1H3,(H,24,25)/t14-,15?/m0/s1.
What are the key properties of (2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 389.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88745968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).