ChemSpider 2D Image | N-(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-alpha-glutamyl-L-alanine | C23H27N9O6

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

  • Molecular FormulaC23H27N9O6
  • Average mass525.517 Da
  • Monoisotopic mass525.208435 Da
  • ChemSpider ID4590141

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Alanine, 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-L-alanin [German] [ACD/IUPAC Name]
N-(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-α-glutamyl-L-alanine [ACD/IUPAC Name]
N-(4-{[(2,4-Diamino-6-ptéridinyl)méthyl](méthyl)amino}benzoyl)-L-α-glutamyl-L-alanine [French] [ACD/IUPAC Name]
(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
116819-28-4 [RN]
L-Alanine, N-(N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-α-glutamyl)-
Methotrexate-α-alanine
Mtx-ala

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: 1.704
Molar Refractivity: 136.5±0.3 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -4.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 240 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 88.0±3.0 dyne/cm
Molar Volume: 351.5±3.0 cm3

Click to predict properties on the Chemicalize site


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