tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

C17H33N3O6S2 — CID 10717920

IUPACtert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCN(C)S(=O)(=O)N(C[C@@H]1C[C@H](S)CN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O6S2/c1-16(2,3)25-14(21)19-11-13(27)9-12(19)10-20(28(23,24)18(7)8)15(22)26-17(4,5)6/h12-13,27H,9-11H2,1-8H3/t12-,13-/m0/s1
InChIKeyZWMWFFGVJKDGDO-STQMWFEESA-N
MW439.60 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 10717920) has the molecular formula C17H33N3O6S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID10717920
Molecular FormulaC17H33N3O6S2
Molecular Weight439.60 g/mol
Exact Mass439.18
IUPAC Nametert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCN(C)S(=O)(=O)N(C[C@@H]1C[C@H](S)CN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O6S2/c1-16(2,3)25-14(21)19-11-13(27)9-12(19)10-20(28(23,24)18(7)8)15(22)26-17(4,5)6/h12-13,27H,9-11H2,1-8H3/t12-,13-/m0/s1
InChIKeyZWMWFFGVJKDGDO-STQMWFEESA-N
XLogP2.34
TPSA96.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10549579
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 71158962
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 89321697
tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 69333213
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 139758045
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 87324390
tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22458483

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 10717920) is tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is CN(C)S(=O)(=O)N(C[C@@H]1C[C@H](S)CN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is ZWMWFFGVJKDGDO-STQMWFEESA-N. The full InChI is InChI=1S/C17H33N3O6S2/c1-16(2,3)25-14(21)19-11-13(27)9-12(19)10-20(28(23,24)18(7)8)15(22)26-17(4,5)6/h12-13,27H,9-11H2,1-8H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10717920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).