3-({[(5R)-3-(4-Carbamimidoylphenyl)-4,5-Dihydro-1,2-Oxazol-5-Yl]Acetyl}Amino)-N-[(3,5-Dimethyl-1,2-Oxazol-4-Yl)Sulfonyl]-L-Alanine

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Properties Simple | Detailed

Formula C20H24N6O7S
IUPAC Name (2s)-3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid
Molecular Mass 492.506 g·mol−1
Heat of Formation -753.0 ± 16.7 kJ·mol−1
Dipole Moment 4.36 ± 1.08 D
Volume 552.08 Å 3
Surface Area 414.3 Å 2
HOMO Energy -9.67 ± 0.55 eV
LUMO Energy -0.91 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-3-[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanoylamino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid
  • (2s)-3-[[2-[(5r)-3-(4-amidinophenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]-2-[(3,5-dimethylisoxazol-4-yl)sulfonylamino]propionic acid
  • (2s)-3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]-1-oxoethyl]amino]-2-[(3,5-dimethyl-4-isoxazolyl)sulfonylamino]propanoic acid
  • (2s)-3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]-2-[(3,5-dimethylisoxazol-4-yl)sulfonylamino]propanoic acid
InChIKey XKFYFSNOQRUIAO-ZBFHGGJFSA-N
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