ChemSpider 2D Image | (3S)-4-{[(2S)-1-Amino-1-oxo-3-phenyl-2-propanyl]amino}-3-({N-[(2R)-2-ammonio-3-(1H-indol-3-yl)propanoyl]-L-methionyl}amino)-4-oxobutanoate | C29H36N6O6S

(3S)-4-{[(2S)-1-Amino-1-oxo-3-phenyl-2-propanyl]amino}-3-({N-[(2R)-2-ammonio-3-(1H-indol-3-yl)propanoyl]-L-methionyl}amino)-4-oxobutanoate

  • Molecular FormulaC29H36N6O6S
  • Average mass596.698 Da
  • Monoisotopic mass596.241699 Da
  • ChemSpider ID5495046

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S)-4-{[(2S)-1-Amino-1-oxo-3-phenyl-2-propanyl]amino}-3-({N-[(2R)-2-ammonio-3-(1H-indol-3-yl)propanoyl]-L-methionyl}amino)-4-oxobutanoat [German] [ACD/IUPAC Name]
(3S)-4-{[(2S)-1-Amino-1-oxo-3-phenyl-2-propanyl]amino}-3-({N-[(2R)-2-ammonio-3-(1H-indol-3-yl)propanoyl]-L-methionyl}amino)-4-oxobutanoate [ACD/IUPAC Name]
(3S)-4-{[(2S)-1-Amino-1-oxo-3-phényl-2-propanyl]amino}-3-({N-[(2R)-2-ammonio-3-(1H-indol-3-yl)propanoyl]-L-méthionyl}amino)-4-oxobutanoate [French] [ACD/IUPAC Name]
L-Phenylalaninamide, N-[(2R)-2-ammonio-3-(1H-indol-3-yl)-1-oxopropyl]-L-methionyl-L-α-aspartyl-, inner salt [ACD/Index Name]

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

ZINC04256786 [DBID]

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

Density:
Boiling Point: 1070.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 164.3±3.0 kJ/mol
Flash Point: 600.9±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 239 Å2
Polarizability:
Surface Tension:
Molar Volume:

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