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Home> Hot Product Listed T   > T6772528
847353-30-4 structure

T6772528

Iupac Name:(3R)-3-(4-chlorophenyl)-4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid
CAS No.:847353-30-4
Molecular Weight:399.868
Molecular Formula:C22H19F2N5O (isomer)
Names and Identifiers
Synonyms

4-({2-[(ethylcarbamoyl)amino]-2-oxoethyl}amino)-n-[(2-fluorophenyl)methyl]benzamide MCULE-1327391255 MOLPORT-009-089-174 Z739632898 ZINC55868902

Inchi
InChI=1S/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18-/m0/s1
InChkey
JXTAALBWJQJLGN-KSSFIOAISA-N
Canonical Smiles
CC(C)C(OC(=O)C(C)C)OC(=O)NCC(CC(=O)O)C1=CC=C(C=C1)Cl
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 847353-30-4 EC: T6772528 ·ECHA C&L Inventory for CAS: CAS: 847353-30-4 EC: T6772528
Computational chemical data
  • Molecular Weight:399.868g/mol
  • Molecular Formula:C22H19F2N5O
  • Compound Is Canonicalized:True
  • Exact Mass:399.145
  • Monoisotopic Mass:399.145
  • Complexity:502
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:102A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:2
  • 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: AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADQLxmCcyCILABgCI AiDSGAACAAAgBQAIiIEIAokYIDKBkxGuYAAklgAMiAe8yOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAA AA==
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