(2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

C10H18NO3S2+ — CID 57123727

IUPAC(2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCSC(CS)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C10H17NO3S2/c1-7-4-3-5-11(7,10(13)14)9(12)8(6-15)16-2/h7-8H,3-6H2,1-2H3,(H-,13,14,15)/p+1/t7-,8?,11?/m1/s1
InChIKeyFBOLBRUDKMJPMI-OBEAGUGNSA-O
MW264.39 g/mol
LogP1.85
Rot. Bonds3

About (2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57123727) has the molecular formula C10H18NO3S2+ and a molecular weight of 264.39 g/mol. Its IUPAC name is (2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57123727
Molecular FormulaC10H18NO3S2+
Molecular Weight264.39 g/mol
Exact Mass264.07
IUPAC Name(2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCSC(CS)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C10H17NO3S2/c1-7-4-3-5-11(7,10(13)14)9(12)8(6-15)16-2/h7-8H,3-6H2,1-2H3,(H-,13,14,15)/p+1/t7-,8?,11?/m1/s1
InChIKeyFBOLBRUDKMJPMI-OBEAGUGNSA-O
XLogP1.85
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.85
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)-4,4-difluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57053929
(2R)-1-(2-acetylsulfanyl-3,3,3-trifluoropropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57090951
(2R)-2-methyl-1-(3,3,3-trifluoro-2-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57095693
(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57118030
(2R)-4,4-difluoro-2-methyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57140333
(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-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57123727) is (2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is CSC(CS)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is FBOLBRUDKMJPMI-OBEAGUGNSA-O. The full InChI is InChI=1S/C10H17NO3S2/c1-7-4-3-5-11(7,10(13)14)9(12)8(6-15)16-2/h7-8H,3-6H2,1-2H3,(H-,13,14,15)/p+1/t7-,8?,11?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 264.39 g/mol, XLogP of 1.85, 3 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-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57123727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).