tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate

C23H47NO5 — CID 11452811

IUPACtert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)21(27)19(18-25)24-22(28)29-23(2,3)4/h19-21,25-27H,5-18H2,1-4H3,(H,24,28)/t19-,20-,21-/m0/s1
InChIKeyQOKWGHLEDLDZTL-ACRUOGEOSA-N
MW417.63 g/mol
LogP4.68
Rot. Bonds17

About tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate

tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate (PubChem CID 11452811) has the molecular formula C23H47NO5 and a molecular weight of 417.63 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate
PubChem CID11452811
Molecular FormulaC23H47NO5
Molecular Weight417.63 g/mol
Exact Mass417.35
IUPAC Nametert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)21(27)19(18-25)24-22(28)29-23(2,3)4/h19-21,25-27H,5-18H2,1-4H3,(H,24,28)/t19-,20-,21-/m0/s1
InChIKeyQOKWGHLEDLDZTL-ACRUOGEOSA-N
XLogP4.68
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-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,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate (CID 11452811) is tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate is CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate?
The InChIKey is QOKWGHLEDLDZTL-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)21(27)19(18-25)24-22(28)29-23(2,3)4/h19-21,25-27H,5-18H2,1-4H3,(H,24,28)/t19-,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate?
tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate has a molecular weight of 417.63 g/mol, XLogP of 4.68, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate is sourced from PubChem (CID 11452811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).