ChemSpider 2D Image | (2S)-2-[3-(Aminomethyl)phenyl]-3-[{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid | C20H25N4O6PS2

(2S)-2-[3-(Aminomethyl)phenyl]-3-[{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid

  • Molecular FormulaC20H25N4O6PS2
  • Average mass512.539 Da
  • Monoisotopic mass512.095337 Da
  • ChemSpider ID25056850

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2s)-2-[3-(Aminomethyl)phenyl]-3-[(S)-{(1r)-1-[(2,1,3-Benzothiadiazol-4-Ylsulfonyl)amino]-2-Methylpropyl}(Hydroxy)phosphoryl]propanoic Acid
(2S)-2-[3-(Aminomethyl)phenyl]-3-[{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid [ACD/IUPAC Name]
(2S)-2-[3-(Aminomethyl)phenyl]-3-[{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-[3-(aminométhyl)phényl]-3-[{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-méthylpropyl}(hydroxy)phosphoryl]propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-(aminomethyl)-α-[[[(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl]hydroxyphosphinyl]methyl]-, (αS)- [ACD/Index Name]

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

281 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 798.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.8±3.0 kJ/mol
Flash Point: 436.9±35.7 °C
Index of Refraction: 1.643
Molar Refractivity: 125.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.45
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 219 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 73.9±3.0 dyne/cm
Molar Volume: 347.6±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement