Cas no 69541-98-6 (L-Isoleucine, N-[N-[(1,1-dimethylethoxy)carbonyl]-L-isoleucyl]-)

L-Isoleucine, N-[N-[(1,1-dimethylethoxy)carbonyl]-L-isoleucyl]- structure
69541-98-6 structure
Product Name:L-Isoleucine, N-[N-[(1,1-dimethylethoxy)carbonyl]-L-isoleucyl]-
CAS No:69541-98-6
MF:C17H32N2O5
MW:344.446385383606
CID:391647
PubChem ID:71374404
Update Time:2025-04-19

L-Isoleucine, N-[N-[(1,1-dimethylethoxy)carbonyl]-L-isoleucyl]- Chemical and Physical Properties

Names and Identifiers

    • L-Isoleucine, N-[N-[(1,1-dimethylethoxy)carbonyl]-L-isoleucyl]-
    • (2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
    • SCHEMBL11405307
    • 69541-98-6
    • DTXSID80797188
    • N-(tert-Butoxycarbonyl)-L-isoleucyl-L-isoleucine
    • Inchi: 1S/C17H32N2O5/c1-8-10(3)12(19-16(23)24-17(5,6)7)14(20)18-13(15(21)22)11(4)9-2/h10-13H,8-9H2,1-7H3,(H,18,20)(H,19,23)(H,21,22)/t10-,11-,12-,13-/m0/s1
    • InChI Key: ZDNBYYYNNROBLJ-CYDGBPFRSA-N
    • SMILES: O(C(N[C@H](C(N[C@H](C(=O)O)[C@@H](C)CC)=O)[C@@H](C)CC)=O)C(C)(C)C

Computed Properties

  • Exact Mass: 344.23126
  • Monoisotopic Mass: 344.23112213g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 10
  • Complexity: 445
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.7
  • Topological Polar Surface Area: 105?2

Experimental Properties

  • PSA: 104.73
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