(2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid

C8H13NO3S2 — CID 58153789

IUPAC(2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(SS)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C8H13NO3S2/c1-5(14-13)7(10)9-4-2-3-6(9)8(11)12/h5-6,13H,2-4H2,1H3,(H,11,12)/t5?,6-/m0/s1
InChIKeyXZGWOHDNXISVLM-GDVGLLTNSA-N
MW235.33 g/mol
LogP1.03
Rot. Bonds3

About (2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58153789) has the molecular formula C8H13NO3S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID58153789
Molecular FormulaC8H13NO3S2
Molecular Weight235.33 g/mol
Exact Mass235.03
IUPAC Name(2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(SS)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C8H13NO3S2/c1-5(14-13)7(10)9-4-2-3-6(9)8(11)12/h5-6,13H,2-4H2,1H3,(H,11,12)/t5?,6-/m0/s1
InChIKeyXZGWOHDNXISVLM-GDVGLLTNSA-N
XLogP1.03
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
(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-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 12718469
1-(2,3-dihydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 56605024
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 174915963
(2R)-1-(2-pyridin-2-ylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 164643877
(2R)-1-[(2R)-2-acetyloxypropanoyl]pyrrolidine-2-carboxylic acid
CID 178172655

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 58153789) is (2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid is CC(SS)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XZGWOHDNXISVLM-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H13NO3S2/c1-5(14-13)7(10)9-4-2-3-6(9)8(11)12/h5-6,13H,2-4H2,1H3,(H,11,12)/t5?,6-/m0/s1.
What are the key properties of (2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 235.33 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58153789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).