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Home> Hot Product Listed T   > T6707763
45287-42-1 structure

T6707763

Iupac Name:(2S)-2-(hexadecanoylamino)-3-methylbutanoic acid
CAS No.:45287-42-1
Molecular Weight:355.563
Molecular Formula:C13H16CLN5O (isomer)
Names and Identifiers
Synonyms

MCULE-7868221501 MOLPORT-009-184-962 n-{3-[(1h-imidazol-1-yl)methyl]phenyl}-2-phenoxypropanamide Z362662882

Inchi
InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25)/t20-/m0/s1
InChkey
OGLNTVZUARMGNY-FQEVSTJZSA-N
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)NC(C(C)C)C(=O)O
Properties
Refractive Index
1.466
Computational chemical data
  • Molecular Weight:355.563g/mol
  • Molecular Formula:C13H16CLN5O
  • Compound Is Canonicalized:True
  • Exact Mass:355.309
  • Monoisotopic Mass:355.309
  • Complexity:342
  • Rotatable Bond Count:17
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:66.4A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:1
  • 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: AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAI AAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAAEYiICIAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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