trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate

C61H51NO3 — CID 15725603

IUPACtrityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate
SMILESC[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H51NO3/c1-47(64-60(51-35-17-5-18-36-51,52-37-19-6-20-38-52)53-39-21-7-22-40-53)57(62-59(48-29-11-2-12-30-48,49-31-13-3-14-32-49)50-33-15-4-16-34-50)58(63)65-61(54-41-23-8-24-42-54,55-43-25-9-26-44-55)56-45-27-10-28-46-56/h2-47,57,62H,1H3/t47-,57+/m1/s1
InChIKeyPJUPADIBNKAGTR-PMIWBHDMSA-N
MW846.08 g/mol
LogP12.87
Rot. Bonds16

About trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate

trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate (PubChem CID 15725603) has the molecular formula C61H51NO3 and a molecular weight of 846.08 g/mol. Its IUPAC name is trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate.

Molecular Properties

Compound Nametrityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate
PubChem CID15725603
Molecular FormulaC61H51NO3
Molecular Weight846.08 g/mol
Exact Mass845.39
IUPAC Nametrityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate
SMILESC[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H51NO3/c1-47(64-60(51-35-17-5-18-36-51,52-37-19-6-20-38-52)53-39-21-7-22-40-53)57(62-59(48-29-11-2-12-30-48,49-31-13-3-14-32-49)50-33-15-4-16-34-50)58(63)65-61(54-41-23-8-24-42-54,55-43-25-9-26-44-55)56-45-27-10-28-46-56/h2-47,57,62H,1H3/t47-,57+/m1/s1
InChIKeyPJUPADIBNKAGTR-PMIWBHDMSA-N
XLogP12.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.08
LogP ≤ 512.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate?
The IUPAC name of trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate (CID 15725603) is trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate.
What is the SMILES notation for trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate?
The canonical SMILES for trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate is C[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate?
The InChIKey is PJUPADIBNKAGTR-PMIWBHDMSA-N. The full InChI is InChI=1S/C61H51NO3/c1-47(64-60(51-35-17-5-18-36-51,52-37-19-6-20-38-52)53-39-21-7-22-40-53)57(62-59(48-29-11-2-12-30-48,49-31-13-3-14-32-49)50-33-15-4-16-34-50)58(63)65-61(54-41-23-8-24-42-54,55-43-25-9-26-44-55)56-45-27-10-28-46-56/h2-47,57,62H,1H3/t47-,57+/m1/s1.
What are the key properties of trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate?
trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate has a molecular weight of 846.08 g/mol, XLogP of 12.87, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trityl (2S,3R)-2-(tritylamino)-3-trityloxybutanoate is sourced from PubChem (CID 15725603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).