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149022-18-4 molecular structure
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N-[(1R,2R)-1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide

ChemBase ID: 132534
Molecular Formular: C29H50N2O3
Molecular Mass: 474.7189
Monoisotopic Mass: 474.38214347
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@@H](c1ccccc1)O
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@@H](c1ccccc1)O)CN1CCOCC1
InChI:
InChI=1S/C29H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(32)30-27(25-31-21-23-34-24-22-31)29(33)26-18-15-14-16-19-26/h14-16,18-19,27,29,33H,2-13,17,20-25H2,1H3,(H,30,32)/t27-,29-/m1/s1
InChIKey:
OFBANDBMHLEMFA-XRKRLSELSA-N

Cite this record

CBID:132534 http://www.chembase.cn/molecule-132534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1R,2R)-1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide
IUPAC Traditional name
N-[(1R,2R)-1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide
Synonyms
(±)-PPMP
DL-threo-1-Phenyl-2-palmitoylamino-3-morpholino-1-propanol
CAS Number
149022-18-4
MDL Number
MFCD00211157
PubChem SID
162226811
24898512
PubChem CID
3008318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P4194 external link Add to cart Please log in.
Data Source Data ID
PubChem 3008318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.645502  H Acceptors
H Donor LogD (pH = 5.5) 5.973165 
LogD (pH = 7.4) 6.608565  Log P 6.6273656 
Molar Refractivity 141.1414 cm3 Polarizability 56.01283 Å3
Polar Surface Area 61.8 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P4194 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P4194.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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