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819871-13-1 molecular structure
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tert-butyl N-[(5S)-5-{[(tert-butoxy)carbonyl]amino}-5-{[(2S)-1-phenylpropan-2-yl]carbamoyl}pentyl]carbamate

ChemBase ID: 162226
Molecular Formular: C25H41N3O5
Molecular Mass: 463.61014
Monoisotopic Mass: 463.30462143
SMILES and InChIs

SMILES:
c1(C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C)ccccc1
Canonical SMILES:
C[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C25H41N3O5/c1-18(17-19-13-9-8-10-14-19)27-21(29)20(28-23(31)33-25(5,6)7)15-11-12-16-26-22(30)32-24(2,3)4/h8-10,13-14,18,20H,11-12,15-17H2,1-7H3,(H,26,30)(H,27,29)(H,28,31)/t18-,20-/m0/s1
InChIKey:
GLKQQPKRLLPLBN-ICSRJNTNSA-N

Cite this record

CBID:162226 http://www.chembase.cn/molecule-162226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(5S)-5-{[(tert-butoxy)carbonyl]amino}-5-{[(2S)-1-phenylpropan-2-yl]carbamoyl}pentyl]carbamate
IUPAC Traditional name
tert-butyl N-[(5S)-5-[(tert-butoxycarbonyl)amino]-5-{[(2S)-1-phenylpropan-2-yl]carbamoyl}pentyl]carbamate
Synonyms
[(1S)-1-[[[(1S)-1-Methyl-2-phenylethyl]amino]carbonyl]-1,5-pentanediyl]bis-carbamic Acid Bis(1,1-dimethylethyl) Ester
Bis(tert-Butoxycarbonyl) Lisdexamphetamine
CAS Number
819871-13-1
PubChem SID
162256361
PubChem CID
29944536

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B416105 external link Add to cart
PubChem 29944536 external link
Data Source Data ID Price
TRC
B416105 external link Add to cart Please log in.
Data Source Data ID
PubChem 29944536 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.489908  H Acceptors
H Donor LogD (pH = 5.5) 4.1200256 
LogD (pH = 7.4) 4.120025  Log P 4.1200256 
Molar Refractivity 128.0608 cm3 Polarizability 50.341797 Å3
Polar Surface Area 105.76 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B416105 external link
Protected Lisdexamphetamine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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