(2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid

C12H17NO5S2 — CID 22805631

IUPAC(2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(SC(C)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H17NO5S2/c1-7(14)19-6-10(20-8(2)15)11(16)13-5-3-4-9(13)12(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)/t9-,10?/m0/s1
InChIKeyNSXKABIPBQVCMZ-RGURZIINSA-N
MW319.40 g/mol
LogP0.99
Rot. Bonds5

About (2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22805631) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22805631
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name(2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(SC(C)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H17NO5S2/c1-7(14)19-6-10(20-8(2)15)11(16)13-5-3-4-9(13)12(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)/t9-,10?/m0/s1
InChIKeyNSXKABIPBQVCMZ-RGURZIINSA-N
XLogP0.99
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
(2R)-1-[(2R)-2-acetyloxypropanoyl]pyrrolidine-2-carboxylic acid
CID 178172655
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062
(2S)-1-[(2S)-3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 97302026
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-1-(2-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 131497998
(2R)-1-[(2S)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71589786
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
(2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 58153789

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 22805631) is (2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SCC(SC(C)=O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NSXKABIPBQVCMZ-RGURZIINSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-7(14)19-6-10(20-8(2)15)11(16)13-5-3-4-9(13)12(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)/t9-,10?/m0/s1.
What are the key properties of (2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22805631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).