ChemSpider 2D Image | L-beta-Aspartyl-N-[(2S)-4-(methylsulfanyl)-2-(L-tryptophylamino)butanoyl]-L-phenylalaninamide | C29H36N6O6S

L-β-Aspartyl-N-[(2S)-4-(methylsulfanyl)-2-(L-tryptophylamino)butanoyl]-L-phenylalaninamide

  • Molecular FormulaC29H36N6O6S
  • Average mass596.698 Da
  • Monoisotopic mass596.241699 Da
  • ChemSpider ID118074

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Phenylalaninamide, L-β-aspartyl-N-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]- [ACD/Index Name]
L-β-Asparagyl-N-[(2S)-4-(methylsulfanyl)-2-(L-tryptophylamino)butanoyl]-L-phenylalaninamid [German] [ACD/IUPAC Name]
L-β-Aspartyl-N-[(2S)-4-(methylsulfanyl)-2-(L-tryptophylamino)butanoyl]-L-phenylalaninamide [ACD/IUPAC Name]
L-β-Aspartyl-N-[(2S)-4-(méthylsulfanyl)-2-(L-tryptophylamino)butanoyl]-L-phénylalaninamide [French] [ACD/IUPAC Name]
(2S)-2-AMINO-3-{[(1S)-1-{[(2S)-2-[(2S)-2-AMINO-3-(1H-INDOL-3-YL)PROPANAMIDO]-4-(METHYLSULFANYL)BUTANOYL]CARBAMOYL}-2-PHENYLETHYL]CARBAMOYL}PROPANOIC ACID
3-Iso-asp-tetragastrin
82392-97-0 [RN]
Tetragastrin, iso-asp(3)-
Tetragastrin, isoaspartic acid(3)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 999.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.7±3.0 kJ/mol
Flash Point: 558.1±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 160.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -2.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 235 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 442.4±3.0 cm3

Click to predict properties on the Chemicalize site


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