(2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C13H22NO4S+ — CID 57168146

IUPAC(2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC(C)C(C)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H21NO4S/c1-8-6-5-7-14(8,13(17)18)12(16)9(2)10(3)19-11(4)15/h8-10H,5-7H2,1-4H3/p+1/t8-,9?,10?,14?/m1/s1
InChIKeyLMOFHSGHPPANDD-IGRDHQEJSA-O
MW288.39 g/mol
LogP2.49
Rot. Bonds3

About (2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57168146) has the molecular formula C13H22NO4S+ and a molecular weight of 288.39 g/mol. Its IUPAC name is (2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57168146
Molecular FormulaC13H22NO4S+
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name(2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC(C)C(C)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H21NO4S/c1-8-6-5-7-14(8,13(17)18)12(16)9(2)10(3)19-11(4)15/h8-10H,5-7H2,1-4H3/p+1/t8-,9?,10?,14?/m1/s1
InChIKeyLMOFHSGHPPANDD-IGRDHQEJSA-O
XLogP2.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57168146) is (2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SC(C)C(C)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is LMOFHSGHPPANDD-IGRDHQEJSA-O. The full InChI is InChI=1S/C13H21NO4S/c1-8-6-5-7-14(8,13(17)18)12(16)9(2)10(3)19-11(4)15/h8-10H,5-7H2,1-4H3/p+1/t8-,9?,10?,14?/m1/s1.
What are the key properties of (2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57168146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).