[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate

C12H19NO4S2 — CID 88779093

IUPAC[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCSCC(CSC(C)=O)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C12H19NO4S2/c1-8(14)19-7-9(6-18-2)11(15)17-12(16)10-4-3-5-13-10/h9-10,13H,3-7H2,1-2H3/t9?,10-/m0/s1
InChIKeyZIHHCCXHXOJZOQ-AXDSSHIGSA-N
MW305.42 g/mol
LogP1.07
Rot. Bonds6

About [2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate

[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88779093) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is [2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88779093
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCSCC(CSC(C)=O)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C12H19NO4S2/c1-8(14)19-7-9(6-18-2)11(15)17-12(16)10-4-3-5-13-10/h9-10,13H,3-7H2,1-2H3/t9?,10-/m0/s1
InChIKeyZIHHCCXHXOJZOQ-AXDSSHIGSA-N
XLogP1.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88785818
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
CID 139434827
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 87509221
(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797267
3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate
CID 88795787
3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid
CID 88797327
3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
CID 88771059
2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate
CID 88796054
chloromethyl pyrrolidine-2-carboxylate
CID 68787302
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138

Frequently Asked Questions

What is the IUPAC name of [2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88779093) is [2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate is CSCC(CSC(C)=O)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is ZIHHCCXHXOJZOQ-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-8(14)19-7-9(6-18-2)11(15)17-12(16)10-4-3-5-13-10/h9-10,13H,3-7H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of [2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate?
[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88779093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).