prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate

C15H24N2O5S2 — CID 173348159

IUPACprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1C=C(C)C(N)S(C)(=O)=O
InChIInChI=1S/C15H24N2O5S2/c1-5-6-22-15(19)17-9-13(23-11(3)18)8-12(17)7-10(2)14(16)24(4,20)21/h5,7,12-14H,1,6,8-9,16H2,2-4H3/t12-,13+,14?/m1/s1
InChIKeyHWQUPZSEXRHNBJ-AMIUJLCOSA-N
MW376.50 g/mol
LogP1.31
Rot. Bonds6

About prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate (PubChem CID 173348159) has the molecular formula C15H24N2O5S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate
PubChem CID173348159
Molecular FormulaC15H24N2O5S2
Molecular Weight376.50 g/mol
Exact Mass376.11
IUPAC Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1C=C(C)C(N)S(C)(=O)=O
InChIInChI=1S/C15H24N2O5S2/c1-5-6-22-15(19)17-9-13(23-11(3)18)8-12(17)7-10(2)14(16)24(4,20)21/h5,7,12-14H,1,6,8-9,16H2,2-4H3/t12-,13+,14?/m1/s1
InChIKeyHWQUPZSEXRHNBJ-AMIUJLCOSA-N
XLogP1.31
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 19906189
prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate
CID 57315470
prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
CID 86749745
prop-2-enyl (2S,4R)-2-[2-methyl-3-[methyl(methylsulfamoyl)amino]prop-1-enyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57325278
prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639172
prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate
CID 86756325
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 56974068
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 57186787
prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 85224532
prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57004862
prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10649820
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-formylpyrrolidine-1-carboxylate
CID 18638815

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate (CID 173348159) is prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1C=C(C)C(N)S(C)(=O)=O.
What is the InChIKey of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate?
The InChIKey is HWQUPZSEXRHNBJ-AMIUJLCOSA-N. The full InChI is InChI=1S/C15H24N2O5S2/c1-5-6-22-15(19)17-9-13(23-11(3)18)8-12(17)7-10(2)14(16)24(4,20)21/h5,7,12-14H,1,6,8-9,16H2,2-4H3/t12-,13+,14?/m1/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 173348159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).