ChemSpider 2D Image | N-{[2-(2-Amino-3-carboxypropanoyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}aspartic acid | C18H21N3O8

N-{[2-(2-Amino-3-carboxypropanoyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}aspartic acid

  • Molecular FormulaC18H21N3O8
  • Average mass407.375 Da
  • Monoisotopic mass407.132874 Da
  • ChemSpider ID24650887

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Acide N-{[2-(2-amino-3-carboxypropanoyl)-1,2,3,4-tétrahydro-3-isoquinoléinyl]carbonyl}aspartique [French] [ACD/IUPAC Name]
Aspartic acid, N-[[2-(2-amino-3-carboxy-1-oxopropyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl]- [ACD/Index Name]
N-{[2-(2-Amino-3-carboxypropanoyl)-1,2,3,4-tetrahydro-3-isochinolinyl]carbonyl}asparaginsäure [German] [ACD/IUPAC Name]
N-{[2-(2-Amino-3-carboxypropanoyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}aspartic acid [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 779.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 425.4±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.74
ACD/LogD (pH 5.5): -4.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 187 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 80.9±3.0 dyne/cm
Molar Volume: 269.5±3.0 cm3

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