(2S)-2-Amino-5-[[(2R)-2-Amino-3-[(7-Nitro-2,1,3-Benzoxadiazol-4-Yl)Sulfanyl]Propanoyl]-(Carboxymethyl)Amino]-5-Oxo-Pentanoic Acid

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Properties Simple | Detailed

Formula C16H18N6O9S
IUPAC Name (2s)-2-amino-5-[[(2r)-2-amino-3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]propanoyl]-(carboxymethyl)amino]-5-oxo-pentanoic acid
Molecular Mass 470.414 g·mol−1
Heat of Formation -830.6 ± 16.7 kJ·mol−1
Dipole Moment 9.32 ± 1.08 D
Volume 494.32 Å 3
Surface Area 372.58 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -2.13 ± eV
Point Group Symmetry C1
InChIKey HQSPUODQBZEVEH-YUMQZZPRSA-N
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