(5R)-2-[(1S,2R)-2-Amino-2-Carboxy-1-Hydroxyethyl]-5-{(2S)-2-Carboxy-2-[(3,5-Dichloro-4-Hydroxybenzoyl)Amino]Ethyl}-L-Proline

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Properties Simple | Detailed

Formula C18H21Cl2N3O9
IUPAC Name (2r,5r)-2-[(1s,2r)-2-amino-2-carboxy-1-hydroxy-ethyl]-5-[(2s)-2-carboxy-2-[(3,5-dichloro-4-hydroxy-benzoyl)amino]ethyl]pyrrolidine-2-carboxylic acid
Molecular Mass 494.280 g·mol−1
Heat of Formation -1662.9 ± 16.7 kJ·mol−1
Dipole Moment 5.41 ± 1.08 D
Volume 524.11 Å 3
Surface Area 414.47 Å 2
HOMO Energy -9.40 ± 0.55 eV
LUMO Energy 1.68 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,5r)-2-[(1s,2r)-2-amino-1,3-dihydroxy-3-keto-propyl]-5-[(2s)-2-[(3,5-dichloro-4-hydroxy-benzoyl)amino]-3-hydroxy-3-keto-propyl]proline
  • (2r,5r)-2-[(1s,2r)-2-amino-1,3-dihydroxy-3-oxo-propyl]-5-[(2s)-2-[(3,5-dichloro-4-hydroxy-benzoyl)amino]-3-hydroxy-3-oxo-propyl]pyrrolidine-2-carboxylic acid
  • (2r,5r)-2-[(1s,2r)-2-amino-1,3-dihydroxy-3-oxo-propyl]-5-[(2s)-2-[(3,5-dichloro-4-hydroxy-phenyl)carbonylamino]-3-hydroxy-3-oxo-propyl]pyrrolidine-2-carboxylic acid
  • (2r,5r)-2-[(1s,2r)-2-amino-1,3-dihydroxy-3-oxopropyl]-5-[(2s)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]-3-hydroxy-3-oxopropyl]pyrrolidine-2-carboxylic acid
  • (2r,5r)-2-[(1s,2r)-2-amino-1,3-dihydroxy-3-oxopropyl]-5-[(2s)-2-[[(3,5-dichloro-4-hydroxyphenyl)-oxomethyl]amino]-3-hydroxy-3-oxopropyl]-2-pyrrolidinecarboxylic acid
InChIKey AJQRDRIPQOAJCM-BWOKQULHSA-N
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