-
(2S)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
-
ChemBase ID:
166269
-
Molecular Formular:
C30H55NO5
-
Molecular Mass:
509.7614
-
Monoisotopic Mass:
509.40802387
-
SMILES and InChIs
SMILES:
C1(=O)[C@H]([C@H](O1)C[C@@H](OC(=O)[C@H](CC(C)C)NC(=O)C)CCCCCCCCCCC)CCCCCC
Canonical SMILES:
CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC(=O)C)CC(C)C
InChI:
InChI=1S/C30H55NO5/c1-6-8-10-12-13-14-15-16-17-19-25(35-30(34)27(21-23(3)4)31-24(5)32)22-28-26(29(33)36-28)20-18-11-9-7-2/h23,25-28H,6-22H2,1-5H3,(H,31,32)/t25-,26-,27-,28+/m0/s1
InChIKey:
WENJWPDXCKEUOZ-LAJGZZDBSA-N
-
Cite this record
CBID:166269 http://www.chembase.cn/molecule-166269.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2S)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
|
|
|
IUPAC Traditional name
|
(2S)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
|
|
|
Synonyms
|
N-Formyl-L-leucine (1R)-1-[[(2S,3S)-3-Hexyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester
|
N-Desformyl N-Acetyl (S,S,R,S)-Orlistat (Orlistat Impurity)
|
|
|
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
|
12.591768
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
8.155276
|
LogD (pH = 7.4)
|
8.155274
|
Log P
|
8.155276
|
Molar Refractivity
|
144.4348 cm3
|
Polarizability
|
57.990406 Å3
|
Polar Surface Area
|
81.7 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