tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate

C23H47NO3 — CID 10221713

IUPACtert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H47NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)20(2)24-22(26)27-23(3,4)5/h20-21,25H,6-19H2,1-5H3,(H,24,26)/t20-,21+/m0/s1
InChIKeyGHCSSUVLZCQDRS-LEWJYISDSA-N
MW385.63 g/mol
LogP6.74
Rot. Bonds16

About tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate (PubChem CID 10221713) has the molecular formula C23H47NO3 and a molecular weight of 385.63 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate
PubChem CID10221713
Molecular FormulaC23H47NO3
Molecular Weight385.63 g/mol
Exact Mass385.36
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H47NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)20(2)24-22(26)27-23(3,4)5/h20-21,25H,6-19H2,1-5H3,(H,24,26)/t20-,21+/m0/s1
InChIKeyGHCSSUVLZCQDRS-LEWJYISDSA-N
XLogP6.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.63
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-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)-3-hydroxyoctadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate (CID 10221713) is tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate is CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate?
The InChIKey is GHCSSUVLZCQDRS-LEWJYISDSA-N. The full InChI is InChI=1S/C23H47NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)20(2)24-22(26)27-23(3,4)5/h20-21,25H,6-19H2,1-5H3,(H,24,26)/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate has a molecular weight of 385.63 g/mol, XLogP of 6.74, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxyoctadecan-2-yl]carbamate is sourced from PubChem (CID 10221713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).