Detoxin D1

Base Information

Chemical Name:Detoxin D1
CAS No.:37878-19-6
Molecular Formula:C28H41N3O8
Molecular Weight:547.6404
Hs Code.:
UNII:2ZVR37SL8I
Metabolomics Workbench ID:98045
Wikidata:Q27255868
Mol file:37878-19-6.mol

Synonyms:Detoxin D1;Detoxin D1 [MI];37878-19-6;(-)-Detoxin D1;UNII-2ZVR37SL8I;2ZVR37SL8I;L-Phenylalanine, N-(2-methyl-1-oxobutyl)-, (1S)-1-((2S,3R)-3-(acetyloxy)-1-((2S)-2-amino-3-methyl-1-oxobutyl)-2-pyrrolidinyl)-2-carboxyethyl ester;(3S)-3-((2S,3R)-1-(L-valyl)-3-acetoxypyrrolidin-2-yl)-3-(((2-methylbutanoyl)-L-phenylalanyl)oxy)propanoic acid;(3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-[(2S)-2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid;Q27255868

Suppliers and Price of Detoxin D1

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

American Custom Chemicals Corporation
DETOXIN D-1 95.00%
5MG
$ 499.90

Total 1 raw suppliers

Chemical Property of Detoxin D1

Chemical Property:

Vapor Pressure:1.48E-23mmHg at 25°C
Melting Point:156-158°
Boiling Point:748.9°Cat760mmHg
PKA:4.0, 8.0(at 25℃)
Flash Point:406.7°C
PSA：165.33000
Density:1.23g/cm³
LogP:2.69150
XLogP3:0.2
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:15
Exact Mass:547.28936527
Heavy Atom Count:39
Complexity:873

Purity/Quality:

95% ^*data from raw suppliers

DETOXIN D-1 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)OC(CC(=O)O)C2C(CCN2C(=O)C(C(C)C)N)OC(=O)C
Isomeric SMILES:CCC(C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[C@@H](CC(=O)O)[C@@H]2[C@@H](CCN2C(=O)[C@H](C(C)C)N)OC(=O)C

Technology Process of Detoxin D1

There total 35 articles about Detoxin D1 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 88.0%

: 107692-80-8
(2S)-N-<(2S)-2-Methyl-1-oxobutyl>phenylalanin-(1S)-<(2R,3R)-3-acetoxy-1-<(2S)-2-benzyloxycarbonylamino-3-methyl-1-oxobutyl>-2-pyrrolidinyl>-2-(benzyloxycarbonyl)-ethylester

: 37878-19-6
detoxin D&%1

Guidance literature:: With hydrogen; palladium on activated charcoal; In methanol;
DOI:10.1002/jlac.198619860111

Reference yield:

: (S)-2-((S)-2-Methyl-butyrylamino)-3-phenyl-propionic acid (S)-1-[(2S,3R)-3-acetoxy-1-((S)-2-tert-butoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-2-carboxy-ethyl ester

: 37878-19-6
detoxin D&%1

Guidance literature:: With trifluoroacetic acid; In dichloromethane; at 0 ℃; for 2h; Yield given;
DOI:10.1016/S0040-4020(01)80323-9

Reference yield:

: 2847-00-9
1,2:5,6-di-O-isopropylidene-α-D-hexofuran-3-ulose

: 37878-19-6
detoxin D&%1

Guidance literature:: Multi-step reaction with 27 steps

1: NaBH₄ / ethanol

2: 95 percent / pyridine

3: 74 percent / 0.8percent aq. H₂SO₄ / dioxane; methanol / 23 h / Ambient temperature

4: 94 percent / CBr₄, PPh₃ / tetrahydrofuran / 11 h / Ambient temperature

5: 96 percent / NaN₃ / dimethylformamide / 8 h / 45 °C

6: H₂ / Raney nickel / methanol / 24 h / Ambient temperature

7: NaOAc / ethanol / 15 h / Heating

8: Na₂CO₃ / acetone; H₂O / 2 h / 0 °C

9: 99 percent / 2,4,5-triiodoimidazole, PPh₃ / toluene / 4 h / Heating

10: 97 percent / Bu₃SnH, AIBN / benzene / 3 h / Heating

11: 94 percent / HCl / diethyl ether / 15 h / Ambient temperature

12: 1) KH / 1) DMF, RT, 30 min

13: 86 percent / 50percent aq. TFA / 5 h / 50 °C

14: 1) n-BuLi / 1) THF, hexane, RT, 2) THF, 45 deg C, 5 h

15: 1) disiamylborane, 2) 2N NaOH, 30percent H₂O₂ / 1) THF, 3 h, 2) RT, 8 h

16: NEt₃, 4-dimethylaminopyridine / CH₂Cl₂ / 18 h / Ambient temperature

17: NEt₃ / CH₂Cl₂ / 2 h

18: H₂ / Raney nickel / methanol; ethyl acetate / 2 h / 2068.6 Torr

19: N,N-bis(2-oxo-3-oxazolidinyl)phosphinic chloride, NEt₃ / CH₂Cl₂ / 0.5 h / -15 °C

20: H₂ / Pd black / ethanol / 24 h / 2327.2 Torr / Ambient temperature

21: dimethylaminopyridine, dicyclohexylcarbodiimide, 10-camphorsulfonic acid / CH₂Cl₂ / 1) 0 deg C to RT, 2) RT, overnight

22: H₂ / 10percent Pd-C / methanol; ethyl acetate / 5 h / 1810.02 Torr

23: BOP, i-Pr₂NEt / CH₂Cl₂ / 1) 0 deg C, 30 min, 2) RT, 3 h

24: 99 percent / HOAc / tetrahydrofuran; H₂O / 16 h

25: 1) DMSO, trifluoroacetic anhydride, 2) NEt₃ / 1) CH₂Cl₂, -78 deg C, 2.5 h, 2) CH₂Cl₂, RT, 1 h

26: NaH₂PO₄, 1M KMnO₄ / 2-methyl-propan-2-ol / 0 °C

27: trifluoroacetic acid / CH₂Cl₂ / 2 h / 0 °C

With pyridine; hydrogenchloride; dmap; sodium hydroxide; sodium tetrahydroborate; potassium permanganate; sodium dihydrogenphosphate; 2,4,5-triiodoimidazole; n-butyllithium; sodium azide; 2,2'-azobis(isobutyronitrile); carbon tetrabromide; sulfuric acid; (1S)-10-camphorsulfonic acid; hydrogen; dihydrogen peroxide; tri-n-butyl-tin hydride; sodium acetate; bis-(2-oxo-3-oxazolidinyl)phosphoryl chloride; bis-(1,2-dimethylpropyl)borane; potassium hydride; sodium carbonate; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; acetic acid; dimethyl sulfoxide; triethylamine; N-ethyl-N,N-diisopropylamine; dicyclohexyl-carbodiimide; triphenylphosphine; trifluoroacetic acid; trifluoroacetic anhydride; palladium on activated charcoal; nickel; palladium; In tetrahydrofuran; 1,4-dioxane; methanol; diethyl ether; ethanol; dichloromethane; water; ethyl acetate; N,N-dimethyl-formamide; acetone; toluene; tert-butyl alcohol; benzene;
DOI:10.1016/S0040-4020(01)80323-9