Home > Compound List > Compound details
111466-61-6 molecular structure
click picture or here to close

(2R)-1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate

ChemBase ID: 175923
Molecular Formular: C29H53NO5
Molecular Mass: 495.73482
Monoisotopic Mass: 495.3923738
SMILES and InChIs

SMILES:
C1(=O)[C@@H]([C@H](O1)C[C@H](OC(=O)[C@H](CC(C)C)NC=O)CCCCCCCCCCC)CCCCCC
Canonical SMILES:
CCCCCCCCCCC[C@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChI:
InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26+,27-/m1/s1
InChIKey:
AHLBNYSZXLDEJQ-JVYGEBFASA-N

Cite this record

CBID:175923 http://www.chembase.cn/molecule-175923.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate
IUPAC Traditional name
(2R)-1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate
Synonyms
N-Formyl-L-leucine (1R)-1-[[(2R,3R)-3-Hexyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester
[2R-[2α(R*),3β]]-N-Formyl-L-leucine 1-[(3-Ηexyl-4-oxo-2-oxetanyl)methyl]dodecylEster
(S,R,R,R)-Orlistat
CAS Number
111466-61-6
PubChem SID
164231833
PubChem CID
11443335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O686495 external link Add to cart
PubChem 11443335 external link
Data Source Data ID Price
TRC
O686495 external link Add to cart Please log in.
Data Source Data ID
PubChem 11443335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.743767  H Acceptors
H Donor LogD (pH = 5.5) 8.106578 
LogD (pH = 7.4) 8.106576  Log P 8.106578 
Molar Refractivity 139.9443 cm3 Polarizability 56.149376 Å3
Polar Surface Area 81.7 Å2 Rotatable Bonds 23 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O686495 external link
Orlistat isomer. Used in the asymmetric synthesis of Orlistat (O686500).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Barbier, P., et al.: Helv. Chimica Acta, 70, 196 (1987)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle