PENTAGASTRIN CAS#: 5534-95-2; ChemWhat Code: 142750

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

Identification

Product NamePENTAGASTRIN
IUPAC Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid  
Molecular StructurePENTAGASTRIN-CAS-5534-95-2
CAS Registry Number 5534-95-2
EINECS Number226-889-7
MDL NumberMFCD00076515
Synonymspentagastrin
5534-95-2
Peptavlon
Gastrodiagnost
Pentagastrina
Pentagastrine
Pentagastrinum
Petogasrin
ICI-50123
AY 6608
AY-6608
ICI 50123
ICI 50,123
UNII-EF0NX91490
DTXSID3048992
HSDB 3247
EF0NX91490
Boc-beta-ala-try-met-asp-phe(nh2)
EINECS 226-889-7
MFCD00076515
NSC 367746
NSC-367746
Pentagastrine [INN-French]
Pentagastrinum [INN-Latin]
BRN 5472892
CHEMBL1328
Pentagastrina [INN-Spanish]
DTXCID9028918
L-Phenylalaninamide, N-((1,1-dimethylethoxy)carbonyl)-beta-alanyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-
Pentagastrine (INN-French)
Pentagastrinum (INN-Latin)
N-Carboxy-beta-alanyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-L-alaninamide N-tert-butyl ester
N-t-Butyloxycarbonyl-beta-alanyl-L-tryptophyl-L-methion yl-L-aspartyl-L-phenylalanine amide
Pentagastrina (INN-Spanish)
PENTAGASTRIN (MART.)
PENTAGASTRIN [MART.]
Alaninamide, N-carboxy-beta-alanyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-, N-tert-butyl ester, L-
N-(alpha-Carbamoylphenethyl)-3-(2-(2-(3-(carboxyamino)propionamido)-3-indol-3-ylpropionamido)-4-(methylthio)butyramido)succinamic acid N-tert-butyl ester
N-(N-(N-(N-(N-tert-Butoxycarbonyl-beta-alanyl)-L-tryptophanyl)-L-methionyl)-L-aspartyl)-L-phenylalaninamide
Alaninamide, N-carboxy-beta-alanyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-, N-tert-butylester, L-
Gastrin Pentapeptide
CAS-5534-95-2
Pentapeptide, Gastrin
Peptavlon (TN)
Pentagastrin [USAN:INN:BAN:JAN]
PETAVLON
PENTAGASTRIN [MI]
PENTAGASTRIN [INN]
PENTAGASTRIN [JAN]
PENTAGASTRIN [HSDB]
PENTAGASTRIN [USAN]
PENTAGASTRIN [VANDF]
SCHEMBL26045
MLS006009992
PENTAGASTRIN [WHO-DD]
Pentagastrin (JAN/USAN/INN)
CHEBI:31974
V04CG04
NEYNJQRKHLUJRU-DZUOILHNSA-N
PENTAGASTRIN [ORANGE BOOK]
EX-A7390
HY-A0261
Boc-beta-Ala-Trp-Met-Asp-Phe-NH2
Tox21_113479
BDBM50024321
AKOS030213248
Tox21_113479_1
CS-5667
DB00183
N-(ALPHA-CARBAMOYLPHENETHYL)-3-
NCGC00167300-01
NCGC00183362-01
NCGC00183362-02
AS-56396
DA-76711
N-t-Boc-beta-Ala-Trp-Met-Asp-Phe amide
SMR004701067
NS00043181
D01631
EN300-19736421
Q423586
BRD-K78789465-001-01-6
BRD-K78789465-001-02-4
(10S,13S,16S)-10-((1H-indol-3-yl)methyl)-16-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-2,2-dimethyl-13-(2-(methylthio)ethyl)-4,8,11,14-tetraoxo-3-oxa-5,9,12,15-tetraazaoctadecan-18-oic acid
(3S)-3-[(2S)-2-[(2S)-2-(3-{[(tert-butoxy)carbonyl]amino}propanamido)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino)-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid
L-PHENYLALANINAMIDE, N-((1,1-DIMETHYLETHOXY)CARBONYL)-.BETA.-ALANYL-L-TRYPTOPHYL-L-METHIONYL-L-.ALPHA.-ASPARTYL-
N-CARBOXY-.BETA.-ALANYL-L-TRYPTOPHYL-L-METHIONYL-L-ASPARTYLPHENYL-L-ALANINAMIDE N-TERT-BUTYL ESTER
Molecular FormulaC37H49N7O9S 
Molecular Weight767.9
InChIInChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
InChI KeyNEYNJQRKHLUJRU-DZUOILHNSA-N  
Isomeric SMILESCC(C)(C)OC(=O)NCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N

Physical Data

AppearanceWhite powder
Melting Point, °C
225 – 228

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)
Chemical shifts1Hdimethylformamide-d7
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °C
Bandspotassium bromide 27
SpectrumCCl414.85 – 54.85
Description (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Absorption maxima280, 288

Route of Synthesis (ROS)

Route of Synthesis (ROS) of PENTAGASTRIN CAS 5534-95-2
Route of Synthesis (ROS) of PENTAGASTRIN CAS 5534-95-2
ConditionsYield
With (S)-tryptophan 2′,3′-oxidase from Chromobacterium violaceum (ATCC 12472) In various solvent(s) at 30℃; for 20h;75%
With (L)-tryptophan 2′,3′-oxidaze; succinate buffer; catalase In water at 30℃; for 20h; pH=5.6; Dehydrogenation;

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement CodesP261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationStore at -20°C for long time, in container tightly sealed; Protect from light.
HS Code
StorageStore at -20°C for long time, in container tightly sealed; Protect from light.
Shelf Life2 years
Market Price
Druglikeness
Lipinski rules component
Molecular Weight767.904
logP1.871
HBA16
HBD8
Matching Lipinski Rules1
Veber rules component
Polar Surface Area (PSA)276.21
Rotatable Bond (RotB)27
Matching Veber Rules0
Use Pattern
Ligand used in a synthesis of heterocycles by palladium-catalyzed C-N cross coupling of 3-bromothiophenes with 2-aminopyridines. Also used in a ruthenium-catalyzed alkylation of active methylene compounds with alcohols. Metal chelating ligand for catalysis.

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