-
(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
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
13.048466
|
H Acceptors
|
2
|
H Donor
|
1
|
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)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent