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

C28H59NO4Si — CID 11752411

IUPACtert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H59NO4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-25(30)24(29-26(31)33-27(2,3)4)23-32-34(8,9)28(5,6)7/h24-25,30H,10-23H2,1-9H3,(H,29,31)/t24-,25+/m0/s1
InChIKeyKXNMUFYNKWOQOH-LOSJGSFVSA-N
MW501.87 g/mol
LogP8.35
Rot. Bonds18

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

tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate (PubChem CID 11752411) has the molecular formula C28H59NO4Si and a molecular weight of 501.87 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
PubChem CID11752411
Molecular FormulaC28H59NO4Si
Molecular Weight501.87 g/mol
Exact Mass501.42
IUPAC Nametert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H59NO4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-25(30)24(29-26(31)33-27(2,3)4)23-32-34(8,9)28(5,6)7/h24-25,30H,10-23H2,1-9H3,(H,29,31)/t24-,25+/m0/s1
InChIKeyKXNMUFYNKWOQOH-LOSJGSFVSA-N
XLogP8.35
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.87
LogP ≤ 58.35
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'}

Analyze tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate (CID 11752411) is tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate is CCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate?
The InChIKey is KXNMUFYNKWOQOH-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H59NO4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-25(30)24(29-26(31)33-27(2,3)4)23-32-34(8,9)28(5,6)7/h24-25,30H,10-23H2,1-9H3,(H,29,31)/t24-,25+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate has a molecular weight of 501.87 g/mol, XLogP of 8.35, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate is sourced from PubChem (CID 11752411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).