(1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C20H25FNO5S+ — CID 56998351

IUPAC(1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)S[C@@H](CC(=O)c1cccc(F)c1)C(C)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C20H24FNO5S/c1-12-6-5-9-22(12,20(26)27)19(25)13(2)18(28-14(3)23)11-17(24)15-7-4-8-16(21)10-15/h4,7-8,10,12-13,18H,5-6,9,11H2,1-3H3/p+1/t12?,13?,18-,22-/m0/s1
InChIKeySOWBWBRDXRGYHU-GMXFCSTGSA-O
MW410.49 g/mol
LogP3.89
Rot. Bonds6

About (1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56998351) has the molecular formula C20H25FNO5S+ and a molecular weight of 410.49 g/mol. Its IUPAC name is (1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID56998351
Molecular FormulaC20H25FNO5S+
Molecular Weight410.49 g/mol
Exact Mass410.14
IUPAC Name(1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)S[C@@H](CC(=O)c1cccc(F)c1)C(C)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C20H24FNO5S/c1-12-6-5-9-22(12,20(26)27)19(25)13(2)18(28-14(3)23)11-17(24)15-7-4-8-16(21)10-15/h4,7-8,10,12-13,18H,5-6,9,11H2,1-3H3/p+1/t12?,13?,18-,22-/m0/s1
InChIKeySOWBWBRDXRGYHU-GMXFCSTGSA-O
XLogP3.89
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.89
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-Acetylsulfanyl-4-(3-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337526
1-[3-Acetylsulfanyl-4-(4-fluoro-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337574
(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
CL 242817
CID 128829
(4R)-3-[2-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 53640479
(4R)-3-[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 53651243
1-[3-Acetylthio-3-(4-fluorobenzoyl)propionyl]-L-proline
CID 53709412

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 56998351) is (1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)S[C@@H](CC(=O)c1cccc(F)c1)C(C)C(=O)[N@+]1(C(=O)O)CCCC1C.
What is the InChIKey of (1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is SOWBWBRDXRGYHU-GMXFCSTGSA-O. The full InChI is InChI=1S/C20H24FNO5S/c1-12-6-5-9-22(12,20(26)27)19(25)13(2)18(28-14(3)23)11-17(24)15-7-4-8-16(21)10-15/h4,7-8,10,12-13,18H,5-6,9,11H2,1-3H3/p+1/t12?,13?,18-,22-/m0/s1.
What are the key properties of (1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 410.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56998351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).