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

C30H62N2O3 — CID 162669861

IUPACtert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H](CN(CCCC)CCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H62N2O3/c1-7-10-13-14-15-16-17-18-19-20-21-22-23-28(33)27(31-29(34)35-30(4,5)6)26-32(24-11-8-2)25-12-9-3/h27-28,33H,7-26H2,1-6H3,(H,31,34)/t27-,28-/m0/s1
InChIKeyJRZXLEBGOIEGKQ-NSOVKSMOSA-N
MW498.84 g/mol
LogP8.23
Rot. Bonds23

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

tert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate (PubChem CID 162669861) has the molecular formula C30H62N2O3 and a molecular weight of 498.84 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate
PubChem CID162669861
Molecular FormulaC30H62N2O3
Molecular Weight498.84 g/mol
Exact Mass498.48
IUPAC Nametert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H](CN(CCCC)CCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H62N2O3/c1-7-10-13-14-15-16-17-18-19-20-21-22-23-28(33)27(31-29(34)35-30(4,5)6)26-32(24-11-8-2)25-12-9-3/h27-28,33H,7-26H2,1-6H3,(H,31,34)/t27-,28-/m0/s1
InChIKeyJRZXLEBGOIEGKQ-NSOVKSMOSA-N
XLogP8.23
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 58.23
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-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate (CID 162669861) is tert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate is CCCCCCCCCCCCCC[C@H](O)[C@H](CN(CCCC)CCCC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate?
The InChIKey is JRZXLEBGOIEGKQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H62N2O3/c1-7-10-13-14-15-16-17-18-19-20-21-22-23-28(33)27(31-29(34)35-30(4,5)6)26-32(24-11-8-2)25-12-9-3/h27-28,33H,7-26H2,1-6H3,(H,31,34)/t27-,28-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate has a molecular weight of 498.84 g/mol, XLogP of 8.23, 23 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-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate is sourced from PubChem (CID 162669861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).