(2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C13H22NO4S2+ — CID 57297453

IUPAC(2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCSCC(CSC(C)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H21NO4S2/c1-9-5-4-6-14(9,13(17)18)12(16)11(7-19-3)8-20-10(2)15/h9,11H,4-8H2,1-3H3/p+1/t9-,11?,14?/m1/s1
InChIKeyDTOCWEJUZRWGTD-FDMSEYEVSA-O
MW320.46 g/mol
LogP2.45
Rot. Bonds5

About (2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57297453) has the molecular formula C13H22NO4S2+ and a molecular weight of 320.46 g/mol. Its IUPAC name is (2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57297453
Molecular FormulaC13H22NO4S2+
Molecular Weight320.46 g/mol
Exact Mass320.10
IUPAC Name(2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCSCC(CSC(C)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H21NO4S2/c1-9-5-4-6-14(9,13(17)18)12(16)11(7-19-3)8-20-10(2)15/h9,11H,4-8H2,1-3H3/p+1/t9-,11?,14?/m1/s1
InChIKeyDTOCWEJUZRWGTD-FDMSEYEVSA-O
XLogP2.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.45
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

(2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 56996633
(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57012304
(2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57025138
(2R)-1-(2-acetylsulfanyl-3,3,3-trifluoropropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57090951
(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57118030
(1R,2R,4S)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57264426
S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 102211450
(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
(2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 54267962
(1S,2R)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 54267963
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56606164
(1S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56607552

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57297453) is (2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CSCC(CSC(C)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is DTOCWEJUZRWGTD-FDMSEYEVSA-O. The full InChI is InChI=1S/C13H21NO4S2/c1-9-5-4-6-14(9,13(17)18)12(16)11(7-19-3)8-20-10(2)15/h9,11H,4-8H2,1-3H3/p+1/t9-,11?,14?/m1/s1.
What are the key properties of (2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 320.46 g/mol, XLogP of 2.45, 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)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57297453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).