Cas no 106455-06-5 (Oxiranecarboxylic acid,3-[[[(1S)-2-[[4-[(aminoiminomethyl)amino]butyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]-(9CI))

Oxiranecarboxylic acid,3-[[[(1S)-2-[[4-[(aminoiminomethyl)amino]butyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]-(9CI) structure
106455-06-5 structure
Product Name:Oxiranecarboxylic acid,3-[[[(1S)-2-[[4-[(aminoiminomethyl)amino]butyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]-(9CI)
CAS No:106455-06-5
MF:C18H25N5O5
MW:391.421603918076
CID:169519
PubChem ID:14032016
Update Time:2025-04-19

Oxiranecarboxylic acid,3-[[[(1S)-2-[[4-[(aminoiminomethyl)amino]butyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]-(9CI) Chemical and Physical Properties

Names and Identifiers

    • Oxiranecarboxylic acid,3-[[[(1S)-2-[[4-[(aminoiminomethyl)amino]butyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]-(9CI)
    • 3-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
    • estatin A
    • Oxiranecarboxylic acid,3-[[[(1S)-2-[[4-[(aminoiminomethyl)amino]butyl]amino]-2-oxo-1-(phenylme...
    • Oxiranecarboxylic acid,3-[[[(1S)-2-[[4-[(aminoiminomethyl)amino]butyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]-(9CI
    • 3-{[1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}oxirane-2-carboxylic acid
    • Oxiranecarboxylic acid, 3-(((2-((4-((aminoiminomethyl)amino)butyl)amino)-2-oxo-1-(phenylmethyl)ethyl)amino)carbonyl)-
    • 03VDV3X53E
    • 106455-06-5
    • Q27247593
    • 3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
    • UNII-03VDV3X53E
    • CHEBI:198312
    • OXIRANECARBOXYLIC ACID, 3-((((1S)-2-((4-((AMINOIMINOMETHYL)AMINO)BUTYL)AMINO)-2-OXO-1-(PHENYLMETHYL)ETHYL)AMINO)CARBONYL)-
    • DTXSID10910005
    • 3-[({1-[(4-Carbamimidamidobutyl)imino]-1-hydroxy-3-phenylpropan-2-yl}imino)(hydroxy)methyl]oxirane-2-carboxylato(2-)
    • Inchi: 1S/C18H25N5O5/c19-18(20)22-9-5-4-8-21-15(24)12(10-11-6-2-1-3-7-11)23-16(25)13-14(28-13)17(26)27/h1-3,6-7,12-14H,4-5,8-10H2,(H,21,24)(H,23,25)(H,26,27)(H4,19,20,22)/t12-,13?,14?/m0/s1
    • InChI Key: CDANUSUTFSNLOG-HSBZDZAISA-N
    • SMILES: O1C(C(=O)O)C1C(N[C@H](C(NCCCC/N=C(\N)/N)=O)CC1C=CC=CC=1)=O

Computed Properties

  • Exact Mass: 391.18575
  • Monoisotopic Mass: 391.18556891g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 11
  • Complexity: 587
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 3
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 8
  • XLogP3: -0.6
  • Topological Polar Surface Area: 172?2

Experimental Properties

  • PSA: 172.43
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