(2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C13H20NO5S2+ — CID 57019620

IUPAC(2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(SC(C)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H19NO5S2/c1-8-5-4-6-14(8,13(18)19)12(17)11(21-10(3)16)7-20-9(2)15/h8,11H,4-7H2,1-3H3/p+1/t8-,11?,14?/m1/s1
InChIKeyQWPXSAABHONCHG-UGHMMHLFSA-O
MW334.44 g/mol
LogP2.12
Rot. Bonds4

About (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57019620) has the molecular formula C13H20NO5S2+ and a molecular weight of 334.44 g/mol. Its IUPAC name is (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57019620
Molecular FormulaC13H20NO5S2+
Molecular Weight334.44 g/mol
Exact Mass334.08
IUPAC Name(2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(SC(C)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H19NO5S2/c1-8-5-4-6-14(8,13(18)19)12(17)11(21-10(3)16)7-20-9(2)15/h8,11H,4-7H2,1-3H3/p+1/t8-,11?,14?/m1/s1
InChIKeyQWPXSAABHONCHG-UGHMMHLFSA-O
XLogP2.12
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
3-(2,5-Dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638371
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56606164
(2R)-2-methyl-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56995235
(2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57011992
(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046830
(1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57068553
tert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57085984

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57019620) is (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(SC(C)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is QWPXSAABHONCHG-UGHMMHLFSA-O. The full InChI is InChI=1S/C13H19NO5S2/c1-8-5-4-6-14(8,13(18)19)12(17)11(21-10(3)16)7-20-9(2)15/h8,11H,4-7H2,1-3H3/p+1/t8-,11?,14?/m1/s1.
What are the key properties of (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 334.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57019620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).