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

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Properties Simple | Detailed

Formula C23H22BrN5O7
IUPAC Name (2s)-2-[[4-[(2-amino-4-oxo-quinazolin-1-ium-3-id-6-yl)methyl-(2-bromoacetyl)amino]benzoyl]amino]pentanedioic acid
Molecular Mass 560.354 g·mol−1
Heat of Formation -1034.3 ± 16.7 kJ·mol−1
Dipole Moment 9.32 ± 1.08 D
Volume 573.7 Å 3
Surface Area 422.97 Å 2
HOMO Energy -9.42 ± 0.55 eV
LUMO Energy -0.83 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2-amino-4-keto-1h-quinazolin-6-yl)methyl-(2-bromoacetyl)amino]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-(2-bromoacetyl)amino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-(2-bromoethanoyl)amino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-(2-bromo-1-oxoethyl)amino]phenyl]-oxomethyl]amino]pentanedioic acid
  • l-glutamic acid, n-(4-(((2-amino-1,4-dihydro-4-oxo-6-quinazolinyl)methyl)(bromoacetyl)amino)benzoyl)-
  • n(10)-bromoacetyl-5,8-dideazafolic acid
  • nbdfa
CAS Number(s)
  • 101375-70-6
InChIKey WQQZMTLUQMKEPJ-KRWDZBQOSA-N
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Elements H C O Br N