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

C16H21NO3S2 — CID 14036335

IUPAC(2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@@H](SCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21NO3S2/c1-11(9-21)15(18)17-8-13(7-14(17)16(19)20)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,21H,7-10H2,1H3,(H,19,20)/t11?,13-,14-/m0/s1
InChIKeyOLELEZIXVHZCNS-VNXPTHQBSA-N
MW339.48 g/mol
LogP2.54
Rot. Bonds6

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

(2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 14036335) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID14036335
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name(2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@@H](SCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21NO3S2/c1-11(9-21)15(18)17-8-13(7-14(17)16(19)20)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,21H,7-10H2,1H3,(H,19,20)/t11?,13-,14-/m0/s1
InChIKeyOLELEZIXVHZCNS-VNXPTHQBSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-[(S)-2-((S)-2-Mercapto-3-phenyl-propionylamino)-3-methyl-butyryl]-pyrrolidine-2-carboxylic acid
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(2S,5S)-1-((S)-3-mercapto-2-methylpropanoyl)-5-(phenethylthio)pyrrolidine-2-carboxylic acid
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(2S,5S)-1-((S)-3-mercapto-2-methylpropanoyl)-5-(3-phenylpropylthio)pyrrolidine-2-carboxylic acid
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(2S,5S)-1-((S)-3-Mercapto-2-methyl-propionyl)-5-(3-methyl-benzylsulfanyl)-pyrrolidine-2-carboxylic acid
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(S)-1-[(S)-2-((R)-2-Mercapto-3-phenyl-propionylamino)-propionyl]-pyrrolidine-2-carboxylic acid
CID 10736596
7-[2-[Hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 14036335) is (2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1C[C@@H](SCc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OLELEZIXVHZCNS-VNXPTHQBSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-11(9-21)15(18)17-8-13(7-14(17)16(19)20)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,21H,7-10H2,1H3,(H,19,20)/t11?,13-,14-/m0/s1.
What are the key properties of (2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 339.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-benzylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14036335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).