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Home> Hot Product Listed M   > MOLPORT-007-598-050
35305-74-9 structure

MOLPORT-007-598-050

Iupac Name:(2S)-2-acetamido-5-amino-5-oxopentanoic acid
CAS No.:35305-74-9
Molecular Weight:188.18
Molecular Formula:C20H22N2O3 (isomer)
Names and Identifiers
Synonyms

2-((6-(2-ethoxyphenyl)-3-(4-ethylphenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)thio)-n-(3-ethylphenyl)acetamide 2-{[6-(2-ethoxyphenyl)-3-(4-ethylphenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]thio}-n-(3-ethylphenyl)acetamide 2-{[6-(2-ethoxyphenyl)-3-(4-ethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl}-n-(3-ethylphenyl)acetamide AKOS001772398 F3382-0002 MCULE-5001727324 ZINC101274344

Inchi
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
InChkey
KSMRODHGGIIXDV-YFKPBYRVSA-N
Canonical Smiles
CC(=O)NC(CCC(=O)N)C(=O)O
Isomers Smiles
CC(=O)N[C@@H](CCC(=O)N)C(=O)O
Properties
Melting Point
206-208 °C
Alpha
-12.4 º (C=2.5% IN H2O)
Safety and Handling
Safety Statements
22-24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 35305-74-9 EC: MOLPORT-007-598-050 ·ECHA C&L Inventory for CAS: CAS: 35305-74-9 EC: MOLPORT-007-598-050
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:188.18g/mol
  • Molecular Formula:C20H22N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.4
  • Exact Mass:188.08
  • Monoisotopic Mass:188.08
  • Complexity:227
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:110A^2
  • Heavy Atom Count:13
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAI AAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACcFwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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