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

C26H54N2O3 — CID 162655526

IUPACtert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H](CN(CC)CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H54N2O3/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-24(29)23(22-28(8-2)9-3)27-25(30)31-26(4,5)6/h23-24,29H,7-22H2,1-6H3,(H,27,30)/t23-,24-/m0/s1
InChIKeyNLSSWNJUPBKKRI-ZEQRLZLVSA-N
MW442.73 g/mol
LogP6.67
Rot. Bonds19

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

tert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate (PubChem CID 162655526) has the molecular formula C26H54N2O3 and a molecular weight of 442.73 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate
PubChem CID162655526
Molecular FormulaC26H54N2O3
Molecular Weight442.73 g/mol
Exact Mass442.41
IUPAC Nametert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H](CN(CC)CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H54N2O3/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-24(29)23(22-28(8-2)9-3)27-25(30)31-26(4,5)6/h23-24,29H,7-22H2,1-6H3,(H,27,30)/t23-,24-/m0/s1
InChIKeyNLSSWNJUPBKKRI-ZEQRLZLVSA-N
XLogP6.67
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate (CID 162655526) is tert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate is CCCCCCCCCCCCCC[C@H](O)[C@H](CN(CC)CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate?
The InChIKey is NLSSWNJUPBKKRI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H54N2O3/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-24(29)23(22-28(8-2)9-3)27-25(30)31-26(4,5)6/h23-24,29H,7-22H2,1-6H3,(H,27,30)/t23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate has a molecular weight of 442.73 g/mol, XLogP of 6.67, 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-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate is sourced from PubChem (CID 162655526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).