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PB194218576 structure
PB194218576 structure

PB194218576

Iupac Name:(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid
CAS No.:1037592-40-7
Molecular Weight:472.32066
1. Names and Identifiers
1.1 Name
PB194218576
1.2 Synonyms

3-(5-{[2-(2-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4h-1,2,4-triazol-3-yl)-1lambda6-thiolane-1,1-dione AKOS008343678 MOLPORT-009-918-076 Z194141108

1.3 CAS No.
1037592-40-7
1.4 CID
24853505
1.5 Molecular Formula
C19H21N3O3 (isomer)
1.6 Inchi
InChI=1S/C23H19Cl2N3O4/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13/h1-7,9-10,18H,8,11,26-27H2,(H,29,30)/t18-/m0/s1
1.7 InChkey
XNRZJPQTMQZBCE-SFHVURJKSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C2=NC3=CC(=CC(=C3O2)COC4=C(C=C(C=C4Cl)CC(C(=O)O)N)Cl)N
1.9 Isomers Smiles
C1=CC=C(C=C1)C2=NC3=CC(=CC(=C3O2)COC4=C(C=C(C=C4Cl)C[C@@H](C(=O)O)N)Cl)N
2. Computational chemical data
  • Molecular Weight:472.32066g/mol
  • Molecular Formula:C19H21N3O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:471.0752615
  • Monoisotopic Mass:471.0752615
  • Complexity:626
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:125
  • Heavy Atom Count:32
  • 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
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