N-[2-(1,3-Benzodioxol-5-Yl)Ethyl]-N~3~-[(2R)-2-Hydroxy-3,3-Dimethyl-4-(Phosphonooxy)Butanoyl]-β-Alaninamide

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Properties Simple | Detailed

Formula C18H27N2O9P
IUPAC Name [(3r)-4-[[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] dihydrogen phosphate
Molecular Mass 446.389 g·mol−1
Heat of Formation -1879.0 ± 16.7 kJ·mol−1
Dipole Moment 4.78 ± 1.08 D
Volume 512.53 Å 3
Surface Area 439.56 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy -0.12 ± eV
Point Group Symmetry C1
InChIKey OQCPPROGRWYIDC-INIZCTEOSA-N
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