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Home> Hot Product Listed T   > T6236747
204070-00-8 structure

T6236747

Iupac Name:(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CAS No.:204070-00-8
Molecular Weight:328.794
Molecular Formula:C20H22N4O6S (isomer)
Names and Identifiers
Synonyms

MCULE-7823252320 MOLPORT-009-368-632 n-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(4-fluorophenyl)propanamide Z91067313

Inchi
InChI=1S/C11H22N4O4.ClH.H2O/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13;;/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14);1H;1H2/t7-;;/m1../s1
InChkey
OVXLPYFDJUFEHQ-XCUBXKJBSA-N
Canonical Smiles
CC(C)(C)OC(=O)NC(CCCN=C(N)N)C(=O)O.O.Cl
Properties
Melting Point
176 °C
HS Code
2925290090
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:328.794g/mol
  • Molecular Formula:C20H22N4O6S
  • Compound Is Canonicalized:True
  • Exact Mass:328.151
  • Monoisotopic Mass:328.151
  • Complexity:345
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:141A^2
  • Heavy Atom Count:21
  • 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:3
  • CACTVS Substructure Key Fingerprint: AAADceBzuAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADGzBgAQDCALABgAo AACQPAAAAAEAAAAAAIGIAAECABIAgCAMQAAEFgAQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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