ChemSpider 2D Image | (2S)-2-[3-(Aminomethyl)phenyl]-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}propanoic acid | C22H29N2O6P

(2S)-2-[3-(Aminomethyl)phenyl]-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}propanoic acid

  • Molecular FormulaC22H29N2O6P
  • Average mass448.449 Da
  • Monoisotopic mass448.176331 Da
  • ChemSpider ID25057361

  • 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-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
(2S)-2-[3-(Aminomethyl)phenyl]-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}propanoic acid [ACD/IUPAC Name]
(2S)-2-[3-(Aminomethyl)phenyl]-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}propansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-[3-(aminométhyl)phényl]-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-méthylpropyl](hydroxy)phosphoryl}propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-(aminomethyl)-α-[[hydroxy[(1R)-2-methyl-1-[[(phenylmethoxy)carbonyl]amino]propyl]phosphinyl]methyl]-, (αS)- [ACD/Index Name]
(2S)-2-[3-(aminomethyl)phenyl]-3-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl(hydroxy)phosphoryl]propanoic acid

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

864 [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: 734.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 397.7±32.9 °C
Index of Refraction: 1.583
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.45
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 348.6±3.0 cm3

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