ChemSpider 2D Image | (2S)-3-[(S)-[(1R)-1-Aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid | C12H19NO7P2

(2S)-3-[(S)-[(1R)-1-Aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid

  • Molecular FormulaC12H19NO7P2
  • Average mass351.229 Da
  • Monoisotopic mass351.063660 Da
  • ChemSpider ID35034198

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-3-[(S)-[(1R)-1-Aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid [ACD/IUPAC Name]
(2S)-3-[(S)-[(1R)-1-Aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropansäure [German] [ACD/IUPAC Name]
Acide (2S)-3-[(S)-[(1R)-1-aminoéthyl](phosphonooxy)phosphoryl]-2-benzylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[[(S)-[(1S,1R)-1-aminoethyl](phosphonooxy)phosphinyl]methyl]-, (αS)- [ACD/Index Name]
P0D

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

Density: 1.5±0.1 g/cm3
Boiling Point: 576.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 302.2±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.34
ACD/LogD (pH 5.5): -4.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 237.0±3.0 cm3

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