Cas no 2867-15-4 (L-Homocysteine,S-[(2S)-2-amino-2-carboxyethyl]-)

L-Homocysteine,S-[(2S)-2-amino-2-carboxyethyl]- structure
2867-15-4 structure
Product Name:L-Homocysteine,S-[(2S)-2-amino-2-carboxyethyl]-
CAS No:2867-15-4
MF:C7H14N2O4S
MW:222.262060642242
CID:278336
Update Time:2024-01-27

L-Homocysteine,S-[(2S)-2-amino-2-carboxyethyl]- Chemical and Physical Properties

Names and Identifiers

    • L-Homocysteine,S-[(2S)-2-amino-2-carboxyethyl]-
    • (2S,2'S)-cystathionine
    • (+)-Allocystathionine
    • Allocystathionine,L- (8CI)
    • L-allo-Cystathionine
    • L-Allocystathionine (6CI,7CI)
    • L-Homocysteine,S-(2-amino-2-carboxyethyl)-, (S)-
    • L-Allocystathionine
    • S-[(S)-2-Amino-2-carboxyethyl]-L-homocysteine
    • ILRYLPWNYFXEMH-CRCLSJGQSA-N
    • L-Homocysteine, S-[(2S)-2-amino-2-carboxyethyl]-
    • Inchi: 1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1
    • InChI Key: ILRYLPWNYFXEMH-CRCLSJGQSA-N
    • SMILES: C(O)(=O)[C@H](CCSC[C@@H](N)C(O)=O)N

Computed Properties

  • Exact Mass: 222.06752
  • Monoisotopic Mass: 222.067
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 7
  • Complexity: 212
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0

Experimental Properties

  • Density: 1.430±0.06 g/cm3(Predicted)
  • Boiling Point: 481.0±45.0 °C(Predicted)
  • PSA: 126.64
  • pka: 2.08±0.10(Predicted)
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