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T6853211 structure
T6853211 structure

T6853211

Iupac Name:(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-
yl]amino]-5-oxopentanoic acid
CAS No.:70-18-8
Molecular Weight:307.32348
1. Names and Identifiers
1.1 Name
T6853211
1.2 Synonyms

1-(2-{[3-(2,2-difluoroethoxy)-4-methylphenyl]amino}propanoyl)-3-methylurea MCULE-8286039942 MOLPORT-009-589-565 Z1031187130

1.3 CAS No.
70-18-8
1.4 CID
124886
1.5 Molecular Formula
C13H14F2N2O2 (isomer)
1.6 Inchi
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
1.7 InChkey
RWSXRVCMGQZWBV-WDSKDSINSA-N
1.8 Canonical Smiles
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
1.9 Isomers Smiles
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
2. Properties
3.1 Melting point
182-192℃
3.1 Refractive index
1.571
3.1 Precise Quality
307.08400
3.1 PSA
197.62000
3.1 logP
-0.72400
3. Safety and Handling
4.1 Risk Statements
R68
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
MC0556000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:307.32348g/mol
  • Molecular Formula:C13H14F2N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_4.5
  • Exact Mass:307.08380644
  • Monoisotopic Mass:307.08380644
  • Complexity:389
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:160
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • The human body is constantly under attack by metabolites of the foods we eat. The glutathione-glutathione transferase chain is one method in our metabolism to remove these harmful metabolites. The metabolites include epoxides, alkyl halides, sulfonates, disulfides and free radical species. All of t...
  • It interferes with tyrosinase activity, which through a cascade leads to melanin formation ,,,,which is the one responsible for pigmentation. At last, its not permanent
  • Glutathione is a powerful antioxidant that has gained a lot of attention for its purported health benefits. But what is glutathione, and does it actually affect the body?Some people swear by its anti-aging properties, while others say that it can treat autism, increase fat metabolism, and even prev...
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