[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate

C47H48NO7P — CID 18611193

IUPAC[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H48NO7P/c1-37(2)45(49)55-44(35-52-47(41-27-15-6-16-28-41,42-29-17-7-18-30-42)43-31-19-8-20-32-43)36-54-56(50,51)53-34-33-48-46(38-21-9-3-10-22-38,39-23-11-4-12-24-39)40-25-13-5-14-26-40/h3-32,37,44,48H,33-36H2,1-2H3,(H,50,51)/t44-/m1/s1
InChIKeyTXHDYWIZYJHVDE-USYZEHPZSA-N
MW769.88 g/mol
LogP9.28
Rot. Bonds19

About [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate

[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate (PubChem CID 18611193) has the molecular formula C47H48NO7P and a molecular weight of 769.88 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate
PubChem CID18611193
Molecular FormulaC47H48NO7P
Molecular Weight769.88 g/mol
Exact Mass769.32
IUPAC Name[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H48NO7P/c1-37(2)45(49)55-44(35-52-47(41-27-15-6-16-28-41,42-29-17-7-18-30-42)43-31-19-8-20-32-43)36-54-56(50,51)53-34-33-48-46(38-21-9-3-10-22-38,39-23-11-4-12-24-39)40-25-13-5-14-26-40/h3-32,37,44,48H,33-36H2,1-2H3,(H,50,51)/t44-/m1/s1
InChIKeyTXHDYWIZYJHVDE-USYZEHPZSA-N
XLogP9.28
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.88
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate?
The IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate (CID 18611193) is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate?
The canonical SMILES for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate?
The InChIKey is TXHDYWIZYJHVDE-USYZEHPZSA-N. The full InChI is InChI=1S/C47H48NO7P/c1-37(2)45(49)55-44(35-52-47(41-27-15-6-16-28-41,42-29-17-7-18-30-42)43-31-19-8-20-32-43)36-54-56(50,51)53-34-33-48-46(38-21-9-3-10-22-38,39-23-11-4-12-24-39)40-25-13-5-14-26-40/h3-32,37,44,48H,33-36H2,1-2H3,(H,50,51)/t44-/m1/s1.
What are the key properties of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate?
[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate has a molecular weight of 769.88 g/mol, XLogP of 9.28, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 18611193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).