H-D-GLU(OTBU)-OTBU HCL CAS#: 172793-31-6; ChemWhat Code: 88890

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameH-D-GLU(OTBU)-OTBU HCL
IUPAC Nameditert-butyl (2R)-2-aminopentanedioate;hydrochloride
Molecular StructureStructure of H-D-GLU(OTBU)-OTBU HCL CAS 172793-31-6
CAS Registry Number 172793-31-6
EINECS NumberNo data available
MDL NumberMFCD00237068
Beilstein Registry NumberNo data available
Synonymsdi-tert-butyl D-glutamate hydrochlorideD-glutamic acid di-tert-butyl ester hydrochloride
Molecular FormulaC13H26ClNO4
Molecular Weight295.80
InChIInChI=1S/C13H25NO4.ClH/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6;/h9H,7-8,14H2,1-6H3;1H/t9-;/m1./s1
InChI KeyLFEYMWCCUAOUKZ-SBSPUUFOSA-N
Canonical SMILESCC(C)(C)OC(=O)CC[C@H](C(=O)OC(C)(C)C)N.Cl
Patent Information
No data available

Physical Data

AppearanceWhite to off-white powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C
121 – 122

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)
Chemical shifts1Hdimethylsulfoxide-d6
Spin-spin coupling constantsdimethylsulfoxide-d6

Route of Synthesis (ROS)

Route of SynRoute of Synthesis (ROS) of H-D-GLU(OTBU)-OTBU HCL CAS#: 172793-31-6Route of Synthesis (ROS) of H-D-GLU(OTBU)-OTBU HCL CAS#: 172793-31-6thesis (ROS) of H-D-GLU(OTBU)-OTBU HCL CAS# 172793-31-6
Route of SynRoute of Synthesis (ROS) of H-D-GLU(OTBU)-OTBU HCL CAS#: 172793-31-6
ConditionsYield
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 0.166667h; Inert atmosphere;

Experimental Procedure
Intermediate F321 Intermediate F321. N-(3-{[2-({(1R)-1-[1-Benzyl-4-(2,5-difluorophenyl)-1H-pyrrol-2-yl]-2,2-dimethylpropyl}[3-({N-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-L-valyl-L-alanyl}amino)propyl]amino)-2-oxoethyl]sulfanyl}propanoyl)-beta-alanyl-D-glutamic acid.
N-[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-L-valyl-N-[3-({(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)-1H-pyrrol-2-yl]-2,2-dimethylpropyl}[({3-[(2-carboxyethyl)amino]-3-oxopropyl}sulfanyl)acetyl]amino)propyl]-L-alaninamide (9.80 mg, 9.88 μmol) (intermediate C116) and di-tert-Butyl D-glutamate hydrochloride (1:1) (3.51 mg, 11.9 μmol) were initially charged in 1.0 ml of DMF under argon and HATU (4.51 mg, 11.9 μmol) and N,N-diisopropylethylamine (5.2 μl, μmol) were added. The reaction mixture was stirred at RT for 10 min and purified immediately by prep. RP-HPLC (column: Reprosil 25030; 10μ, flow: 50 mL/min, MeCN/water, 0.1% TFA). The solvents were evaporated under vacuum and the residue dried under high vacuum. This gave 11.7 mg (96% of theory) of the compound di-tert-Butyl N-(3-{[2-({(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)-1H-pyrrol-2-yl]-2,2-dimethylpropyl}[3-({N-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-L-valyl-L-alanyl}amino)propyl]amino)-2-oxoethyl]sulfanyl}propanoyl)-beta-alanyl-D-glutamate. [1532] LC-MS (Method 1): Rt=1.34 min; MS (ESIpos): m/z=1233 [M+H]+		96%

Safety and Hazards

GHS Hazard StatementsNot Classified
SDS DownloadEnglish Version

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight295.807
logP2.571
HBA5
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)78.62
Rotatable Bond (RotB)8
Matching Veber Rules2
Use Pattern
H-D-GLU(OTBU)-OTBU HCL CAS#: 172793-31-6 used as amino acid.

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