(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid

C9H15NO3S2 — CID 14036345

IUPAC(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@@H](S)C[C@H]1C(=O)O
InChIInChI=1S/C9H15NO3S2/c1-5(4-14)8(11)10-3-6(15)2-7(10)9(12)13/h5-7,14-15H,2-4H2,1H3,(H,12,13)/t5?,6-,7-/m0/s1
InChIKeyJDLCETAAUWKWLA-BYRXKDITSA-N
MW249.36 g/mol
LogP0.54
Rot. Bonds3

About (2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid

(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid (PubChem CID 14036345) has the molecular formula C9H15NO3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is (2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid
PubChem CID14036345
Molecular FormulaC9H15NO3S2
Molecular Weight249.36 g/mol
Exact Mass249.05
IUPAC Name(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@@H](S)C[C@H]1C(=O)O
InChIInChI=1S/C9H15NO3S2/c1-5(4-14)8(11)10-3-6(15)2-7(10)9(12)13/h5-7,14-15H,2-4H2,1H3,(H,12,13)/t5?,6-,7-/m0/s1
InChIKeyJDLCETAAUWKWLA-BYRXKDITSA-N
XLogP0.54
TPSA57.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036337
(2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10086124
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 54259808
(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 88747419
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 88747234
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 46783274
(2S,4R)-1-(4-carboxy-2-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 70609607
(2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54446470
(8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 12821192
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 89321697
(2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid
CID 58212617

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid (CID 14036345) is (2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1C[C@@H](S)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is JDLCETAAUWKWLA-BYRXKDITSA-N. The full InChI is InChI=1S/C9H15NO3S2/c1-5(4-14)8(11)10-3-6(15)2-7(10)9(12)13/h5-7,14-15H,2-4H2,1H3,(H,12,13)/t5?,6-,7-/m0/s1.
What are the key properties of (2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 249.36 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14036345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).