2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate

C16H21NO3S2 — CID 88796054

IUPAC2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate
SMILESCC(SCSCc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H21NO3S2/c1-12(15(18)20-16(19)14-8-5-9-17-14)22-11-21-10-13-6-3-2-4-7-13/h2-4,6-7,12,14,17H,5,8-11H2,1H3/t12?,14-/m0/s1
InChIKeyMLAPFSNIKKCZEG-PYMCNQPYSA-N
MW339.48 g/mol
LogP2.82
Rot. Bonds7

About 2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate

2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 88796054) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate
PubChem CID88796054
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate
SMILESCC(SCSCc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H21NO3S2/c1-12(15(18)20-16(19)14-8-5-9-17-14)22-11-21-10-13-6-3-2-4-7-13/h2-4,6-7,12,14,17H,5,8-11H2,1H3/t12?,14-/m0/s1
InChIKeyMLAPFSNIKKCZEG-PYMCNQPYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797267
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797204
[(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
CID 88683377
[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88733649
[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
CID 135315135
(3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88734316
(3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88734281
benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88790917
diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate
CID 88777989
(1-amino-3-phenylpropyl)-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88698151
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of 2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate (CID 88796054) is 2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate is CC(SCSCc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of 2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is MLAPFSNIKKCZEG-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-12(15(18)20-16(19)14-8-5-9-17-14)22-11-21-10-13-6-3-2-4-7-13/h2-4,6-7,12,14,17H,5,8-11H2,1H3/t12?,14-/m0/s1.
What are the key properties of 2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate?
2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88796054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).