(2S)-2-{[(2S)-1-{[(1S)-2-Carboxy-1-Hydroxyethyl]Amino}-1-Oxo-3-Phenyl-2-Propanyl]Amino}-4-(4-Hydroxyphenyl)Butanoic Acid

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Properties Simple | Detailed

Formula C22H26N2O7
IUPAC Name (2s)-2-[[(1s)-1-benzyl-2-[[(1s)-2-carboxy-1-hydroxy-ethyl]amino]-2-oxo-ethyl]amino]-4-(4-hydroxyphenyl)butanoic acid
Molecular Mass 430.451 g·mol−1
Heat of Formation -1230.1 ± 16.7 kJ·mol−1
Dipole Moment 4.60 ± 1.08 D
Volume 515.49 Å 3
Surface Area 386.85 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy 0.00 ± eV
Point Group Symmetry C1
Synonyms
  • (125i)sch47896
  • (2s)-2-[[(1s)-1-(benzyl)-2-[[(1s)-1,3-dihydroxy-3-keto-propyl]amino]-2-keto-ethyl]amino]-4-(4-hydroxyphenyl)butyric acid
  • (2s)-2-[[(1s)-2-[[(1s)-1,3-dihydroxy-3-oxo-propyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-4-(4-hydroxyphenyl)butanoic acid
  • (2s)-2-[[(1s)-2-[[(1s)-1,3-dihydroxy-3-oxopropyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-4-(4-hydroxyphenyl)butanoic acid
  • (2s)-2-[[(2s)-1-[[(1s)-1,3-dihydroxy-3-oxo-propyl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-4-(4-hydroxyphenyl)butanoic acid
  • (2s)-2-[[(2s)-1-[[(1s)-1,3-dihydroxy-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-(4-hydroxyphenyl)butanoic acid
  • beta-alanine, n-(n-(1-carboxy-3-(4-hydroxyphenyl)propyl)-l-phenylalanyl)-2-hydroxy-, (s-(r*,r*))-
  • n-(n-(1(5)-carboxy-3-(4-hydroxyphenyl)propyl)-(5)-phenylalanyl)-(5)-isoserine
  • sch 47896
  • sch-47896
CAS Number(s)
  • 142621-29-2
InChIKey UCONTMFOVWAEKX-FHWLQOOXSA-N
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