tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate

C27H47FN2O8SSi — CID 59370745

IUPACtert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate
SMILESCC[Si](CC)(CC)O[C@@H](CN(CCO)C(=O)OC(C)(C)C)c1ccc(F)c(N(C(=O)OC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C27H47FN2O8SSi/c1-11-40(12-2,13-3)38-23(19-29(16-17-31)24(32)36-26(4,5)6)20-14-15-21(28)22(18-20)30(39(10,34)35)25(33)37-27(7,8)9/h14-15,18,23,31H,11-13,16-17,19H2,1-10H3/t23-/m0/s1
InChIKeyGSIQVCHYKJBGEK-QHCPKHFHSA-N
MW606.83 g/mol
LogP5.82
Rot. Bonds12

About tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate

tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate (PubChem CID 59370745) has the molecular formula C27H47FN2O8SSi and a molecular weight of 606.83 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate
PubChem CID59370745
Molecular FormulaC27H47FN2O8SSi
Molecular Weight606.83 g/mol
Exact Mass606.28
IUPAC Nametert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate
SMILESCC[Si](CC)(CC)O[C@@H](CN(CCO)C(=O)OC(C)(C)C)c1ccc(F)c(N(C(=O)OC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C27H47FN2O8SSi/c1-11-40(12-2,13-3)38-23(19-29(16-17-31)24(32)36-26(4,5)6)20-14-15-21(28)22(18-20)30(39(10,34)35)25(33)37-27(7,8)9/h14-15,18,23,31H,11-13,16-17,19H2,1-10H3/t23-/m0/s1
InChIKeyGSIQVCHYKJBGEK-QHCPKHFHSA-N
XLogP5.82
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.83
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate (CID 59370745) is tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate is CC[Si](CC)(CC)O[C@@H](CN(CCO)C(=O)OC(C)(C)C)c1ccc(F)c(N(C(=O)OC(C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate?
The InChIKey is GSIQVCHYKJBGEK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H47FN2O8SSi/c1-11-40(12-2,13-3)38-23(19-29(16-17-31)24(32)36-26(4,5)6)20-14-15-21(28)22(18-20)30(39(10,34)35)25(33)37-27(7,8)9/h14-15,18,23,31H,11-13,16-17,19H2,1-10H3/t23-/m0/s1.
What are the key properties of tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate?
tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate has a molecular weight of 606.83 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 59370745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).