ChemSpider 2D Image | (2S)-2-[3-(Aminomethyl)phenyl]-3-(hydroxy{(1R)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl)propanoic acid | C20H27N2O6PS

(2S)-2-[3-(Aminomethyl)phenyl]-3-(hydroxy{(1R)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl)propanoic acid

  • Molecular FormulaC20H27N2O6PS
  • Average mass454.477 Da
  • Monoisotopic mass454.132751 Da
  • ChemSpider ID25056956

  • 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-(hydroxy{(1R)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl)propanoic acid [ACD/IUPAC Name]
(2S)-2-[3-(Aminomethyl)phenyl]-3-(hydroxy{(1R)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl)propansäure [German] [ACD/IUPAC Name]
(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID
Acide (2S)-2-[3-(aminométhyl)phényl]-3-(hydroxy{(1R)-2-méthyl-1-[(phénylsulfonyl)amino]propyl}phosphoryl)propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-(aminomethyl)-α-[[hydroxy[(1R)-2-methyl-1-[(phenylsulfonyl)amino]propyl]phosphinyl]methyl]-, (αS)- [ACD/Index Name]
(2S)-2-[3-(aminomethyl)phenyl]-3-[(1R)-1-benzenesulfonamido-2-methylpropyl(hydroxy)phosphoryl]propanoic acid
(2S)-2-[3-(aminomethyl)phenyl]-3-{[(1R)-1-benzenesulfonamido-2-methylpropyl](hydroxy)phosphoryl}propanoic acid

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

235 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 735.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 398.5±35.7 °C
Index of Refraction: 1.593
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -1.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 337.5±3.0 cm3

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