(1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C19H23FNO5S+ — CID 57140940

IUPAC(1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)S[C@@H](C(=O)c1cccc(F)c1)C(C)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C19H22FNO5S/c1-11-6-5-9-21(11,19(25)26)18(24)12(2)17(27-13(3)22)16(23)14-7-4-8-15(20)10-14/h4,7-8,10-12,17H,5-6,9H2,1-3H3/p+1/t11?,12?,17-,21+/m1/s1
InChIKeySKGPVFLVSLCVAX-MLMRBULQSA-O
MW396.46 g/mol
LogP3.50
Rot. Bonds5

About (1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57140940) has the molecular formula C19H23FNO5S+ and a molecular weight of 396.46 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57140940
Molecular FormulaC19H23FNO5S+
Molecular Weight396.46 g/mol
Exact Mass396.13
IUPAC Name(1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)S[C@@H](C(=O)c1cccc(F)c1)C(C)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C19H22FNO5S/c1-11-6-5-9-21(11,19(25)26)18(24)12(2)17(27-13(3)22)16(23)14-7-4-8-15(20)10-14/h4,7-8,10-12,17H,5-6,9H2,1-3H3/p+1/t11?,12?,17-,21+/m1/s1
InChIKeySKGPVFLVSLCVAX-MLMRBULQSA-O
XLogP3.50
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[3-Acetylsulfanyl-4-(3-fluoro-phenyl)-2-methyl-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 44351427
1-(3-Acetylsulfanyl-2-methyl-4-oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxylic acid
CID 44351448
(2S)-1-[(2S,3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 44351494
(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid
CID 15942736
1-[3-Benzoylsulfanyl-4-(4-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337512
1-[3-Acetylsulfanyl-4-(3-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337526
1-[3-Benzoylsulfanyl-4-(3-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337528
1-[3-Acetylsulfanyl-4-(4-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337574
1-[3-Acetylsulfanyl-4-oxo-4-(3-trifluoromethyl-phenyl)-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337595
1-(3-Acetylsulfanyl-4-oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxylic acid
CID 23337623
(2S)-1-[(2R,3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 44351443
(2S)-1-[(2R,3S)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 44351447

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57140940) is (1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)S[C@@H](C(=O)c1cccc(F)c1)C(C)C(=O)[N@+]1(C(=O)O)CCCC1C.
What is the InChIKey of (1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is SKGPVFLVSLCVAX-MLMRBULQSA-O. The full InChI is InChI=1S/C19H22FNO5S/c1-11-6-5-9-21(11,19(25)26)18(24)12(2)17(27-13(3)22)16(23)14-7-4-8-15(20)10-14/h4,7-8,10-12,17H,5-6,9H2,1-3H3/p+1/t11?,12?,17-,21+/m1/s1.
What are the key properties of (1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 396.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57140940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).