ChemSpider 2D Image | (2S)-2-Amino-4-[(Z)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methylene)amino]butanoic acid | C12H18N3O7P

(2S)-2-Amino-4-[(Z)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methylene)amino]butanoic acid

  • Molecular FormulaC12H18N3O7P
  • Average mass347.261 Da
  • Monoisotopic mass347.088226 Da
  • ChemSpider ID25058523

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Amino-4-[(Z)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methylen)amino]butansäure [German] [ACD/IUPAC Name]
(2S)-2-Amino-4-[(Z)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methylene)amino]butanoic acid [ACD/IUPAC Name]
(2s)-2-Amino-4-{[(1z)-{3-Hydroxy-2-Methyl-5-[(Phosphonooxy)methyl]pyridin-4-Yl}methylidene]amino}butanoic Acid
Acide (2S)-2-amino-4-[(Z)-({3-hydroxy-2-méthyl-5-[(phosphonooxy)méthyl]-4-pyridinyl}méthylène)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-amino-4-[[(1Z)-[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methylene]amino]-, (2S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 734.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.5±3.0 kJ/mol
Flash Point: 398.2±35.7 °C
Index of Refraction: 1.636
Molar Refractivity: 76.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -5.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 74.9±7.0 dyne/cm
Molar Volume: 213.3±7.0 cm3

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