tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate

C38H63NO4Si — CID 162651894

IUPACtert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H63NO4Si/c1-8-9-10-11-12-13-14-15-16-17-18-25-30-35(40)34(39-36(41)43-37(2,3)4)31-42-44(38(5,6)7,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-24,26-29,34-35,40H,8-18,25,30-31H2,1-7H3,(H,39,41)/t34-,35-/m0/s1
InChIKeyOYNXKFZOHYJOEM-PXLJZGITSA-N
MW626.01 g/mol
LogP8.91
Rot. Bonds20

About tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate (PubChem CID 162651894) has the molecular formula C38H63NO4Si and a molecular weight of 626.01 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
PubChem CID162651894
Molecular FormulaC38H63NO4Si
Molecular Weight626.01 g/mol
Exact Mass625.45
IUPAC Nametert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H63NO4Si/c1-8-9-10-11-12-13-14-15-16-17-18-25-30-35(40)34(39-36(41)43-37(2,3)4)31-42-44(38(5,6)7,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-24,26-29,34-35,40H,8-18,25,30-31H2,1-7H3,(H,39,41)/t34-,35-/m0/s1
InChIKeyOYNXKFZOHYJOEM-PXLJZGITSA-N
XLogP8.91
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.01
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate (CID 162651894) is tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate is CCCCCCCCCCCCCC[C@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate?
The InChIKey is OYNXKFZOHYJOEM-PXLJZGITSA-N. The full InChI is InChI=1S/C38H63NO4Si/c1-8-9-10-11-12-13-14-15-16-17-18-25-30-35(40)34(39-36(41)43-37(2,3)4)31-42-44(38(5,6)7,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-24,26-29,34-35,40H,8-18,25,30-31H2,1-7H3,(H,39,41)/t34-,35-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate has a molecular weight of 626.01 g/mol, XLogP of 8.91, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate is sourced from PubChem (CID 162651894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).