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AKOS006306036 structure
AKOS006306036 structure

AKOS006306036

Iupac Name:ethyl 4-[(2S)-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
CAS No.: 590368-25-5
Molecular Weight:629.81048
Modify Date.: 2021-08-10 18:47
1. Names and Identifiers
1.1 Name
AKOS006306036
1.2 Synonyms

2-methyl-2-(1-methylpiperidin-4-yl)propanoic acid

1.3 CAS No.
590368-25-5
1.4 CID
9830667
1.5 Molecular Formula
C19H26N4O2S (isomer)
1.6 Inchi
InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1
1.7 InChkey
HUASEDVYRABWCV-NDEPHWFRSA-N
1.8 Canonical Smiles
CCOC(=O)N1CCN(CC1)C(=O)C(CC2=CC(=CC=C2)C(=NO)N)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C
1.9 Isomers Smiles
CCOC(=O)N1CCN(CC1)C(=O)[C@H](CC2=CC(=CC=C2)/C(=N/O)/N)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C
2. Computational chemical data
  • Molecular Weight: 629.81048g/mol
  • Molecular Formula: C19H26N4O2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 5
  • Exact Mass: 629.32470541
  • Monoisotopic Mass: 629.32470541
  • Complexity: 1070
  • Rotatable Bond Count: 12
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 163
  • Heavy Atom Count: 44
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB/uABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQUSAAADSjh2AYzCYNQBAKoAiNyOHDCABAgAAAIiJGoBJgIYLKAkRGcIABglgCIiAcYiMCOkAACAAAEAAAgAAQAAAgAAAAAAAAAAA==