(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid

C16H21NO3S2 — CID 54508077

IUPAC(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCSSCCc1ccccc1
InChIInChI=1S/C16H21NO3S2/c18-15(17-10-4-7-14(17)16(19)20)9-12-22-21-11-8-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,19,20)/t14-/m0/s1
InChIKeyYHDATNJAKBUCAI-AWEZNQCLSA-N
MW339.48 g/mol
LogP3.08
Rot. Bonds8

About (2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54508077) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54508077
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCSSCCc1ccccc1
InChIInChI=1S/C16H21NO3S2/c18-15(17-10-4-7-14(17)16(19)20)9-12-22-21-11-8-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,19,20)/t14-/m0/s1
InChIKeyYHDATNJAKBUCAI-AWEZNQCLSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
1-[2-(2-phenylethoxy)acetyl]piperidine-2-carboxylic acid
CID 119176089
(2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 22809670
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
(2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 86735054
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
(2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 79035190
(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 97302032
(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28509967

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 54508077) is (2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCSSCCc1ccccc1.
What is the InChIKey of (2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YHDATNJAKBUCAI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3S2/c18-15(17-10-4-7-14(17)16(19)20)9-12-22-21-11-8-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 339.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54508077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).