ChemSpider 2D Image | 3-{[(2S)-3-(4-Biphenylyl)-2-{[(diphenoxyphosphoryl)methyl]amino}propanoyl]amino}propanoic acid | C31H31N2O6P

3-{[(2S)-3-(4-Biphenylyl)-2-{[(diphenoxyphosphoryl)methyl]amino}propanoyl]amino}propanoic acid

  • Molecular FormulaC31H31N2O6P
  • Average mass558.561 Da
  • Monoisotopic mass558.191956 Da
  • ChemSpider ID117212

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-{[(2S)-3-(4-Biphenylyl)-2-{[(diphenoxyphosphoryl)methyl]amino}propanoyl]amino}propanoic acid [ACD/IUPAC Name]
3-{[(2S)-3-(4-Biphenylyl)-2-{[(diphenoxyphosphoryl)methyl]amino}propanoyl]amino}propansäure [German] [ACD/IUPAC Name]
3-{[(2S)-3-(biphenyl-4-yl)-2-{[(diphenoxyphosphoryl)methyl]amino}propanoyl]amino}propanoic acid (non-preferred name)
Acide 3-{[(2S)-3-(4-biphénylyl)-2-{[(diphénoxyphosphoryl)méthyl]amino}propanoyl]amino}propanoïque [French] [ACD/IUPAC Name]
147862-03-1 [RN]
3-{(S)-3-Biphenyl-4-yl-2-[(diphenoxy-phosphorylmethyl)-amino]-propionylamino}-propionic acid
diphenyl α -aminomethyl phosphonate
β-Alanine, N-(3-(1,1'-biphenyl)-4-yl-N-((diphenoxyphosphinyl)methyl)-L-alanyl)-

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

Cgs 25462 [DBID]
Cgs-25462 [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: 784.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.8±3.0 kJ/mol
Flash Point: 428.5±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 151.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 85.63
ACD/KOC (pH 5.5): 344.53
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 6.12
Polar Surface Area: 124 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 440.8±3.0 cm3

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