N-(4-{[(2-Amino-4-Oxo-1,4-Dihydro-6-Quinazolinyl)Methyl](2-Fluoroethyl)Amino}Benzoyl)-L-Glutamic Acid

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Properties Simple | Detailed

Formula C23H25FN5O6+
IUPAC Name (2s)-2-[[4-[(2-amino-4-oxo-quinazolin-1-ium-3-id-6-yl)methyl-(2-fluoroethyl)amino]benzoyl]amino]pentanedioic acid
Molecular Mass 486.473 g·mol−1
Heat of Formation -1032.6 ± 16.7 kJ·mol−1
Dipole Moment 4.30 ± 1.08 D
Volume 545.21 Å 3
Surface Area 475.78 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2-amino-4-keto-1h-quinazolin-6-yl)methyl-(2-fluoroethyl)amino]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-(2-fluoroethyl)amino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-(2-fluoroethyl)amino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-(2-fluoroethyl)amino]phenyl]-oxomethyl]amino]pentanedioic acid
  • cb 3731
  • cb-3731
  • l-glutamic acid, n-(4-(((2-amino-1,4-dihydro-4-oxo-6-quinazolinyl)methyl)(2-fluoroethyl)amino)benzoyl)-
  • n-(4-((n-(2-amino-4-hydroxy-6-quinazolinyl)methyl)-n-(fluoroethyl)amino)benzoyl)glutamic acid
CAS Number(s)
  • 80015-07-2
InChIKey QUHSPLVBAACUQP-SFHVURJKSA-N
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