ChemSpider 2D Image | N-{4-[(1S)-4-(2,4-Diamino-6-oxo-1,6-dihydro-5-pyrimidinyl)-1-(methylsulfanyl)butyl]benzoyl}-L-glutamic acid | C21H27N5O6S

N-{4-[(1S)-4-(2,4-Diamino-6-oxo-1,6-dihydro-5-pyrimidinyl)-1-(methylsulfanyl)butyl]benzoyl}-L-glutamic acid

  • Molecular FormulaC21H27N5O6S
  • Average mass477.534 Da
  • Monoisotopic mass477.168213 Da
  • ChemSpider ID23331252

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Acide N-{4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydro-5-pyrimidinyl)-1-(méthylsulfanyl)butyl]benzoyl}-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[(1S)-4-(2,4-diamino-1,6-dihydro-6-oxo-5-pyrimidinyl)-1-(methylthio)butyl]benzoyl]- [ACD/Index Name]
N-({4-[(1s)-4-(2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl)-1-(Methylsulfanyl)butyl]phenyl}carbonyl)-L-Glutamic Acid
N-{4-[(1S)-4-(2,4-Diamino-6-oxo-1,6-dihydro-5-pyrimidinyl)-1-(methylsulfanyl)butyl]benzoyl}-L-glutamic acid [ACD/IUPAC Name]
N-{4-[(1S)-4-(2,4-Diamino-6-oxo-1,6-dihydro-5-pyrimidinyl)-1-(methylsulfanyl)butyl]benzoyl}-L-glutaminsäure [German] [ACD/IUPAC Name]
(S)-2-(4-((S)-4-(2,4-Diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylthio)butyl)benzamido)pentanedioic Acid
DXY
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452322/
N-{4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]benzoyl}-L-glutamic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 120.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -3.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 65.4±7.0 dyne/cm
Molar Volume: 318.3±7.0 cm3

Click to predict properties on the Chemicalize site


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