ChemSpider 2D Image | Pentagastrin | C37H49N7O9S

Pentagastrin

  • Molecular FormulaC37H49N7O9S
  • Average mass767.891 Da
  • Monoisotopic mass767.331238 Da
  • ChemSpider ID8029364
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

226-889-7 [EINECS]
2387
5534-95-2 [RN]
Boc-b-Ala-Try-Met-Asp-Phe(NH2)
Boc-β-ala-try-met-asp-phe(nh2)
EF0NX91490
Gastrodiagnost
L-Phenylalaninamide, N-((1,1-dimethylethoxy)carbonyl)-β-alanyl-L-tryptophyl-L-methionyl-L-α-aspartyl-
L-Phenylalaninamide, N-[(1,1-dimethylethoxy)carbonyl]-β-alanyl-L-tryptophyl-L-methionyl-L-α-aspartyl- [ACD/Index Name]
N-(a-Carbamoylphenethyl)-3-[2-[2-[3-(carboxyamino)propionamido]-3-indol-3-ylpropionamido]-4-(methylthio)butyramido]succinamic Acid-N-tert-Butyl Ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AY 6608 [DBID]
HSDB 3247 [DBID]
ICI 50123 [DBID]
BRN 5472892 [DBID]
NSC 367746 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1196.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 185.9±3.0 kJ/mol
Flash Point: 677.5±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 202.6±0.3 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 19.66
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 276 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 589.0±3.0 cm3

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