ChemSpider 2D Image | (2R)-[(2R,3R,4R,5R)-1,3,4,5-Tetrahydroxy-2-piperidinyl](L-tyrosylamino)acetic acid | C16H23N3O8

(2R)-[(2R,3R,4R,5R)-1,3,4,5-Tetrahydroxy-2-piperidinyl](L-tyrosylamino)acetic acid

  • Molecular FormulaC16H23N3O8
  • Average mass385.369 Da
  • Monoisotopic mass385.148529 Da
  • ChemSpider ID23146969

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R)-[(2R,3R,4R,5R)-1,3,4,5-Tetrahydroxy-2-piperidinyl](L-tyrosylamino)acetic acid [ACD/IUPAC Name]
(2R)-[(2R,3R,4R,5R)-1,3,4,5-Tetrahydroxy-2-piperidinyl](L-tyrosylamino)essigsäure [German] [ACD/IUPAC Name]
2-Piperidineacetic acid, α-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,3,4,5-tetrahydroxy-, (αR,2R,3R,4R,5R)- [ACD/Index Name]
Acide (2R)-[(2R,3R,4R,5R)-1,3,4,5-tétrahydroxy-2-pipéridinyl](L-tyrosylamino)acétique [French] [ACD/IUPAC Name]
(R)-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-((2R,3R,4R,5R)-1,3,4,5-tetrahydroxy-piperidin-2-yl)-acetic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL298744/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 790.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.5±3.0 kJ/mol
Flash Point: 431.6±32.9 °C
Index of Refraction: 1.706
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.16
ACD/LogD (pH 5.5): -4.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 109.2±3.0 dyne/cm
Molar Volume: 234.3±3.0 cm3

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