ChemSpider 2D Image | (2S)-[(5R)-2,4,5,8-Tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)acetic acid | C17H23N3O9

(2S)-[(5R)-2,4,5,8-Tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)acetic acid

  • Molecular FormulaC17H23N3O9
  • Average mass413.379 Da
  • Monoisotopic mass413.143433 Da
  • ChemSpider ID23232339
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






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

(2S)-[(5R)-2,4,5,8-Tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)acetic acid [ACD/IUPAC Name]
(2S)-[(5R)-2,4,5,8-Tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)essigsäure [German] [ACD/IUPAC Name]
7-Oxa-2-azabicyclo[3.2.1]octane-3-acetic acid, α-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-2,4,5,8-tetrahydroxy-, (αS,5R)- [ACD/Index Name]
Acide (2S)-[(5R)-2,4,5,8-tétrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)acétique [French] [ACD/IUPAC Name]
(S)-[2-Amino-3-((S)-4-hydroxy-phenyl)-propionylamino]-((1R,5R,8S)-2,4,5,8-tetrahydroxy-7-oxa-2-aza-bicyclo[3.2.1]oct-3-yl)-acetic acid
CHEMBL161302

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 848.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.2±3.0 kJ/mol
Flash Point: 467.0±34.3 °C
Index of Refraction: 1.739
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.76
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): -4.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 206 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 121.0±3.0 dyne/cm
Molar Volume: 236.6±3.0 cm3

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