tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate

C28H58N2O3 — CID 162655826

IUPACtert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H](CN(C(C)C)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H58N2O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)25(22-30(23(2)3)24(4)5)29-27(32)33-28(6,7)8/h23-26,31H,9-22H2,1-8H3,(H,29,32)/t25-,26-/m0/s1
InChIKeyFACCMTGNMBSSOT-UIOOFZCWSA-N
MW470.78 g/mol
LogP7.45
Rot. Bonds19

About tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate (PubChem CID 162655826) has the molecular formula C28H58N2O3 and a molecular weight of 470.78 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate
PubChem CID162655826
Molecular FormulaC28H58N2O3
Molecular Weight470.78 g/mol
Exact Mass470.44
IUPAC Nametert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H](CN(C(C)C)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H58N2O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)25(22-30(23(2)3)24(4)5)29-27(32)33-28(6,7)8/h23-26,31H,9-22H2,1-8H3,(H,29,32)/t25-,26-/m0/s1
InChIKeyFACCMTGNMBSSOT-UIOOFZCWSA-N
XLogP7.45
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-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,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate (CID 162655826) is tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate is CCCCCCCCCCCCCC[C@H](O)[C@H](CN(C(C)C)C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate?
The InChIKey is FACCMTGNMBSSOT-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H58N2O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)25(22-30(23(2)3)24(4)5)29-27(32)33-28(6,7)8/h23-26,31H,9-22H2,1-8H3,(H,29,32)/t25-,26-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate has a molecular weight of 470.78 g/mol, XLogP of 7.45, 19 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-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate is sourced from PubChem (CID 162655826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).