ChemSpider 2D Image | (2S)-2-Amino-4-[hydroxy(4-hydroxy-3-methoxy-5-nitrobenzyl)phosphoryl]butanoic acid | C12H17N2O8P

(2S)-2-Amino-4-[hydroxy(4-hydroxy-3-methoxy-5-nitrobenzyl)phosphoryl]butanoic acid

  • Molecular FormulaC12H17N2O8P
  • Average mass348.246 Da
  • Monoisotopic mass348.072266 Da
  • ChemSpider ID76787477

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Amino-4-[hydroxy(4-hydroxy-3-methoxy-5-nitrobenzyl)phosphoryl]butanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-4-[hydroxy(4-hydroxy-3-methoxy-5-nitrobenzyl)phosphoryl]butansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-amino-4-[hydroxy(4-hydroxy-3-méthoxy-5-nitrobenzyl)phosphoryl]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-amino-4-[hydroxy[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphinyl]-, (2S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 712.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 384.9±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -3.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 186 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 75.6±3.0 dyne/cm
Molar Volume: 226.4±3.0 cm3

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