(2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C14H22NO4S2+ — CID 56975640

IUPAC(2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)CC(CSC(C)=O)C(=S)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C14H21NO4S2/c1-9-5-4-6-15(9,14(18)19)13(20)12(7-10(2)16)8-21-11(3)17/h9,12H,4-8H2,1-3H3/p+1/t9-,12?,15?/m1/s1
InChIKeySGWLZPGJRPPJSL-DQSQBROSSA-O
MW332.47 g/mol
LogP2.87
Rot. Bonds5

About (2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56975640) has the molecular formula C14H22NO4S2+ and a molecular weight of 332.47 g/mol. Its IUPAC name is (2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID56975640
Molecular FormulaC14H22NO4S2+
Molecular Weight332.47 g/mol
Exact Mass332.10
IUPAC Name(2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)CC(CSC(C)=O)C(=S)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C14H21NO4S2/c1-9-5-4-6-15(9,14(18)19)13(20)12(7-10(2)16)8-21-11(3)17/h9,12H,4-8H2,1-3H3/p+1/t9-,12?,15?/m1/s1
InChIKeySGWLZPGJRPPJSL-DQSQBROSSA-O
XLogP2.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(Acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid
CID 21162294
(2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57011992
(2R)-2-methyl-1-(2-methyl-4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57148834
(2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57168146
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57190052
(2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57230273

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 56975640) is (2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)CC(CSC(C)=O)C(=S)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is SGWLZPGJRPPJSL-DQSQBROSSA-O. The full InChI is InChI=1S/C14H21NO4S2/c1-9-5-4-6-15(9,14(18)19)13(20)12(7-10(2)16)8-21-11(3)17/h9,12H,4-8H2,1-3H3/p+1/t9-,12?,15?/m1/s1.
What are the key properties of (2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 332.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56975640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).