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1356841-82-1 molecular structure
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(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

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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
1356841-82-1
PubChem SID
162260402
PubChem CID
71315662

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D289915 external link Add to cart
PubChem 71315662 external link
Data Source Data ID Price
TRC
D289915 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.591768  H Acceptors
H Donor 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)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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