[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate

C17H35NO6SSi — CID 54020024

IUPAC[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate
SMILESC=CCOC(=O)N(C)CC(COS(C)(=O)=O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H35NO6SSi/c1-10-11-22-16(19)18(6)12-15(13-23-25(7,20)21)14(2)24-26(8,9)17(3,4)5/h10,14-15H,1,11-13H2,2-9H3/t14-,15?/m1/s1
InChIKeyKYGWRICVHAGPIM-GICMACPYSA-N
MW409.62 g/mol
LogP3.24
Rot. Bonds10

About [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate

[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate (PubChem CID 54020024) has the molecular formula C17H35NO6SSi and a molecular weight of 409.62 g/mol. Its IUPAC name is [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate
PubChem CID54020024
Molecular FormulaC17H35NO6SSi
Molecular Weight409.62 g/mol
Exact Mass409.20
IUPAC Name[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate
SMILESC=CCOC(=O)N(C)CC(COS(C)(=O)=O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H35NO6SSi/c1-10-11-22-16(19)18(6)12-15(13-23-25(7,20)21)14(2)24-26(8,9)17(3,4)5/h10,14-15H,1,11-13H2,2-9H3/t14-,15?/m1/s1
InChIKeyKYGWRICVHAGPIM-GICMACPYSA-N
XLogP3.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate?
The IUPAC name of [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate (CID 54020024) is [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate.
What is the SMILES notation for [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate?
The canonical SMILES for [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate is C=CCOC(=O)N(C)CC(COS(C)(=O)=O)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate?
The InChIKey is KYGWRICVHAGPIM-GICMACPYSA-N. The full InChI is InChI=1S/C17H35NO6SSi/c1-10-11-22-16(19)18(6)12-15(13-23-25(7,20)21)14(2)24-26(8,9)17(3,4)5/h10,14-15H,1,11-13H2,2-9H3/t14-,15?/m1/s1.
What are the key properties of [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate?
[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate has a molecular weight of 409.62 g/mol, XLogP of 3.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]butyl] methanesulfonate is sourced from PubChem (CID 54020024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).