Home > Compound List > Compound details
299172-59-1 molecular structure
click picture or here to close

(2R,3S,4E)-2-{[(tert-butoxy)carbonyl]amino}-1-hydroxyoctadec-4-en-3-yl benzoate

ChemBase ID: 161306
Molecular Formular: C30H49NO5
Molecular Mass: 503.71376
Monoisotopic Mass: 503.36107367
SMILES and InChIs

SMILES:
OC[C@H]([C@H](/C=C/CCCCCCCCCCCCC)OC(=O)c1ccccc1)NC(=O)OC(C)(C)C
Canonical SMILES:
CCCCCCCCCCCCC/C=C/[C@@H]([C@H](NC(=O)OC(C)(C)C)CO)OC(=O)c1ccccc1
InChI:
InChI=1S/C30H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(35-28(33)25-21-18-17-19-22-25)26(24-32)31-29(34)36-30(2,3)4/h17-23,26-27,32H,5-16,24H2,1-4H3,(H,31,34)/b23-20+/t26-,27+/m1/s1
InChIKey:
GJCJNLOYMRJWLR-GLPSRTLHSA-N

Cite this record

CBID:161306 http://www.chembase.cn/molecule-161306.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4E)-2-{[(tert-butoxy)carbonyl]amino}-1-hydroxyoctadec-4-en-3-yl benzoate
IUPAC Traditional name
(2R,3S,4E)-2-[(tert-butoxycarbonyl)amino]-1-hydroxyoctadec-4-en-3-yl benzoate
Synonyms
N-[(1S,2R,3E)-2-(Benzoyloxy)-1-(hydroxymethyl)-3-heptadecen-1-yl]carbamic Acid 1,1-Dimethylethyl Ester
(2S,3R,4E)-3-Benzoyl-2-tert-butyloxycarbonylamino-4-octadecen-1,3-diol
CAS Number
299172-59-1
PubChem SID
162255441
PubChem CID
71313715

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B209350 external link Add to cart
PubChem 71313715 external link
Data Source Data ID Price
TRC
B209350 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.705868  H Acceptors
H Donor LogD (pH = 5.5) 8.553977 
LogD (pH = 7.4) 8.553977  Log P 8.553977 
Molar Refractivity 146.587 cm3 Polarizability 57.541935 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds 21 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kinjo, Y., et al.: Chem. Biol., 15, 654 (2008)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle