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Home> Hot Product Listed I   > Isovaline, 3-mercapto-
400898-92-2 structure

Isovaline, 3-mercapto-

Iupac Name:tert-butyl N-[4-[methoxy(methyl)carbamoyl]cyclohexyl]carbamate
CAS No.:400898-92-2
Molecular Weight:286.372
Molecular Formula:C13H17IO4 (isomer)
Names and Identifiers
Synonyms

Isovaline, 3-mercapto- (9CI)

Inchi
InChI=1S/C14H26N2O4/c1-14(2,3)20-13(18)15-11-8-6-10(7-9-11)12(17)16(4)19-5/h10-11H,6-9H2,1-5H3,(H,15,18)
InChkey
VCYMEIIREZLGFN-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)OC(=O)NC1CCC(CC1)C(=O)N(C)OC
Computational chemical data
  • Molecular Weight:286.372g/mol
  • Molecular Formula:C13H17IO4
  • Compound Is Canonicalized:True
  • Exact Mass:286.189
  • Monoisotopic Mass:286.189
  • Complexity:344
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:67.9A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAUAAAADWzBgAYCCALQBAAI AAEQGAAAAAAAAAAgAIEIAAEAABIAgAAMAAAAFgAAAAEYiQCeAAAAAAAAAAAQAAAAAAAAAAAAAAAA AA==
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