ChemSpider 2D Image | N-(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-alpha-glutamyl-D-aspartic acid | C24H27N9O8

N-(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-α-glutamyl-D-aspartic acid

  • Molecular FormulaC24H27N9O8
  • Average mass569.527 Da
  • Monoisotopic mass569.198242 Da
  • ChemSpider ID90695

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Acide N-(4-{[(2,4-diamino-6-ptéridinyl)méthyl](méthyl)amino}benzoyl)-L-α-glutamyl-D-aspartique [French] [ACD/IUPAC Name]
D-Aspartic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-α-glutamyl- [ACD/Index Name]
N-(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-α-glutamyl-D-asparaginsäure [German] [ACD/IUPAC Name]
N-(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-α-glutamyl-D-aspartic acid [ACD/IUPAC Name]
71074-48-1 [RN]
L-Aspartic acid, N-(N-(4-(((2,4-diamino-6-pteridinyl)methy l)methylamino)benzoyl)-L-α-glutamyl)-
Methotrexate α aspartyl ester
Methotrexate α-aspartate
α-Aspartyl methotrexate

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.716
Molar Refractivity: 142.7±0.3 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -4.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 277 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 97.0±3.0 dyne/cm
Molar Volume: 362.7±3.0 cm3

Click to predict properties on the Chemicalize site


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