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DTXSID80689872 structure
DTXSID80689872 structure

DTXSID80689872

Iupac Name:6-[(1-carboxy-3-phenylpropyl)amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CAS No.: 84688-22-2
Molecular Weight:392.47
Modify Date.: 2020-10-24 23:42
1. Names and Identifiers
1.1 Name
DTXSID80689872
1.2 Synonyms

3-(3-aminocarbonylphenyl)-2-methoxybenzoic acid 3'-carbamoyl-2-methoxy-[1,1'-biphenyl]-3-carboxylic acid 3'-carbamoyl-2-methoxy[1,1'-biphenyl]-3-carboxylic acid AK489273 AKOS027431773 BG01564133 mfcd18320227

1.3 CAS No.
84688-22-2
1.4 CID
13241661
1.5 Molecular Formula
C17H17N5O2 (isomer)
1.6 Inchi
InChI=1S/C19H24N2O5S/c22-17-13(7-4-8-16-21(17)15(11-27-16)19(25)26)20-14(18(23)24)10-9-12-5-2-1-3-6-12/h1-3,5-6,13-16,20H,4,7-11H2,(H,23,24)(H,25,26)
1.7 InChkey
ZWHXNABGNKHSNF-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC(C(=O)N2C(C1)SCC2C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O
1.9 Isomers Smiles
C1CC(C(=O)N2C(C1)SCC2C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O
2. Computational chemical data
  • Molecular Weight: 392.47g/mol
  • Molecular Formula: C17H17N5O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.1
  • Exact Mass: 392.14059304
  • Monoisotopic Mass: 392.14059304
  • Complexity: 566
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 132
  • Heavy Atom Count: 27
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 4
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1