(2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid

C11H20NO3S2+ — CID 57260060

IUPAC(2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCSCC(CS)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C11H19NO3S2/c1-8-4-3-5-12(8,11(14)15)10(13)9(6-16)7-17-2/h8-9H,3-7H2,1-2H3,(H-,14,15,16)/p+1/t8-,9?,12?/m1/s1
InChIKeyPTCKUIWGDOMCOA-YDNLMGDJSA-O
MW278.42 g/mol
LogP2.10
Rot. Bonds4

About (2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57260060) has the molecular formula C11H20NO3S2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is (2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57260060
Molecular FormulaC11H20NO3S2+
Molecular Weight278.42 g/mol
Exact Mass278.09
IUPAC Name(2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCSCC(CS)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C11H19NO3S2/c1-8-4-3-5-12(8,11(14)15)10(13)9(6-16)7-17-2/h8-9H,3-7H2,1-2H3,(H-,14,15,16)/p+1/t8-,9?,12?/m1/s1
InChIKeyPTCKUIWGDOMCOA-YDNLMGDJSA-O
XLogP2.10
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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)-4,4-difluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57053929
(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57118030
(2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57261499
(1R,2R,4S)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57264426
(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
(2R)-2-methyl-1-(2-sulfanylacetyl)pyrrolidin-1-ium-1-carboxylic acid
CID 53956221
(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)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid (CID 57260060) is (2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid is CSCC(CS)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is PTCKUIWGDOMCOA-YDNLMGDJSA-O. The full InChI is InChI=1S/C11H19NO3S2/c1-8-4-3-5-12(8,11(14)15)10(13)9(6-16)7-17-2/h8-9H,3-7H2,1-2H3,(H-,14,15,16)/p+1/t8-,9?,12?/m1/s1.
What are the key properties of (2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 278.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57260060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).