Cas no 135545-98-1 ((2S)-4-[(E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

(2S)-4-[(E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid structure
135545-98-1 structure
Product Name:(2S)-4-[(E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
CAS No:135545-98-1
MF:C18H18N2O7
MW:374.344725131989
CID:1238369
PubChem ID:135922760
Update Time:2025-04-20

(2S)-4-[(E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid Chemical and Physical Properties

Names and Identifiers

    • (2S)-4-[(E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
    • (2S)-4-[(E)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
    • DTXSID90415088
    • Portulacaxanthin II
    • C08565
    • 135545-98-1
    • AC1NQY70
    • (2S)-4-[(E)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
    • Tyrosine-betaxanthin
    • Q27108050
    • CHEBI:8341
    • Inchi： 1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5+,19-6+/t13-,15-/m0/s1
    • InChI Key： MBFJCQLVRQZZOV-VOUOAXELSA-N
    • SMILES： OC([C@@H]1C/C(=C/C=N/[C@H](C(=O)O)CC2C=CC(=CC=2)O)/C=C(C(=O)O)N1)=O

Computed Properties

  • Exact Mass: 374.111401
  • Monoisotopic Mass: 374.111401
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 27
  • Rotatable Bond Count: 8
  • Complexity: 675
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 157
  • XLogP3: 1.2

Experimental Properties

  • Density: 1.46
  • Boiling Point: 734.9°C at 760 mmHg
  • Flash Point: 398.3°C
  • Refractive Index: 1.643

(2S)-4-[(E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid Related Literature

Related Categories

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