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130676-63-0 molecular structure
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(7E,10S)-henicos-7-en-10-yl (2S)-2-formamido-4-methylpentanoate

ChemBase ID: 169398
Molecular Formular: C28H53NO3
Molecular Mass: 451.72532
Monoisotopic Mass: 451.40254456
SMILES and InChIs

SMILES:
C(C[C@@H](C(=O)O[C@@H](CCCCCCCCCCC)C/C=C/CCCCCC)NC=O)(C)C
Canonical SMILES:
CCCCCCCCCCC[C@H](OC(=O)[C@H](CC(C)C)NC=O)C/C=C/CCCCCC
InChI:
InChI=1S/C28H53NO3/c1-5-7-9-11-13-14-16-18-20-22-26(21-19-17-15-12-10-8-6-2)32-28(31)27(29-24-30)23-25(3)4/h17,19,24-27H,5-16,18,20-23H2,1-4H3,(H,29,30)/b19-17+/t26-,27+/m1/s1
InChIKey:
HLVOUCDABWAGAC-MKGGYCTOSA-N

Cite this record

CBID:169398 http://www.chembase.cn/molecule-169398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7E,10S)-henicos-7-en-10-yl (2S)-2-formamido-4-methylpentanoate
IUPAC Traditional name
(7E,10S)-henicos-7-en-10-yl (2S)-2-formamido-4-methylpentanoate
Synonyms
N-Formyl-L-leucine [S-(E)]-1-(2-Nonenyl)dodecyl Ester
CAS Number
130676-63-0
PubChem SID
162263530
PubChem CID
14607524

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC F700575 external link Add to cart
PubChem 14607524 external link
Data Source Data ID Price
TRC
F700575 external link Add to cart Please log in.
Data Source Data ID
PubChem 14607524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.048466  H Acceptors
H Donor LogD (pH = 5.5) 9.161045 
LogD (pH = 7.4) 9.161045  Log P 9.161045 
Molar Refractivity 136.8413 cm3 Polarizability 54.04692 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds 23 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F700575 external link
A degradation product of Orlistat (O686500).

REFERENCES

REFERENCES

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  • • Stalder, H. et al.: Helv. Chim. Acta, 73, 1022 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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