(2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C16H21NO3S2 — CID 44586759

IUPAC(2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1[C@@H](SCc2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C16H21NO3S2/c1-11(9-21)15(18)17-13(16(19)20)7-8-14(17)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,21H,7-10H2,1H3,(H,19,20)/t11-,13+,14+/m1/s1
InChIKeyXDWHKNMOKKQICZ-XBFCOCLRSA-N
MW339.48 g/mol
LogP2.89
Rot. Bonds6

About (2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 44586759) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID44586759
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name(2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1[C@@H](SCc2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C16H21NO3S2/c1-11(9-21)15(18)17-13(16(19)20)7-8-14(17)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,21H,7-10H2,1H3,(H,19,20)/t11-,13+,14+/m1/s1
InChIKeyXDWHKNMOKKQICZ-XBFCOCLRSA-N
XLogP2.89
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 ≤ 52.89
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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CID 14103088
(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
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1-(3-Acetylsulfanyl-2-methyl-4-oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 44586759) is (2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](CS)C(=O)N1[C@@H](SCc2ccccc2)CC[C@H]1C(=O)O.
What is the InChIKey of (2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XDWHKNMOKKQICZ-XBFCOCLRSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-11(9-21)15(18)17-13(16(19)20)7-8-14(17)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,21H,7-10H2,1H3,(H,19,20)/t11-,13+,14+/m1/s1.
What are the key properties of (2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 339.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-benzylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44586759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).