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| Other Sizes |
| Targets |
As a synthetic intermediate, (6S,9S,12S)-Benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate has no specific biological target. Its role is to provide a protected tripeptide sequence (Phe-Leu-Phe) for incorporation into longer peptide chains. The Boc protecting group enables selective reactions during peptide chain assembly, while the benzyl ester protects the C-terminus. The compound's utility lies in peptide synthesis where pre-assembled peptide segments can be used to build longer sequences through fragment condensation strategies. The high lipophilicity (XLogP3 ~5.22) suggests the compound would have significant hydrophobic character if administered, but this is purely speculative as the compound is not intended for in vivo use.
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| ln Vitro |
Commercial ergot supplements have been made from amino acids and their derivatives. They affect the release of anabolic hormones, the availability of fuel for activity, the ability to think clearly under pressure, and the prevention of muscular damage brought on by exertion. They are regarded as advantageous synergistic food ingredients [1].
The in vitro activity of (6S,9S,12S)-Benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate is measured by coupling efficiency in peptide synthesis. Typically, it reacts with resin-bound or free amines using standard coupling reagents. Coupling yields are typically high with this building block. Purity is assessed by HPLC (≥95%). No inherent biological activity is observed as the compound is a protected peptide derivative. The compound's three chiral centers (6S,9S,12S) ensure stereochemical purity for use in peptide synthesis. |
| ln Vivo |
In vivo activity is not applicable for (6S,9S,12S)-Benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate. The compound is not used in animals and is a research chemical for laboratory synthesis only. It is not intended for therapeutic or diagnostic purposes.
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| Enzyme Assay |
The in vitro enzyme/receptor binding (non-cellular) experimental workflow for (6S,9S,12S)-Benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate involves standard peptide synthesis procedures. A typical workflow: dissolve the compound in appropriate solvent, activate the carboxylic acid (if needed), and couple with other amino acid derivatives using standard coupling reagents such as HATU or HBTU. Monitor by TLC. Purify by chromatography. Characterize by NMR and MS. The compound's SMILES is CC(C)(C)OC(N[C@@H](CCC1=CC=CC=C1)C(N[C@@H](CC(C)C)C(N[C@@H](CC2=CC=CC=C2)C(OCC3=CC=CC=C3)=O)=O)=O)=O.
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| Cell Assay |
In vitro cell-based experimental workflows are not performed on this compound. The final deprotected peptides may be tested in cell-based assays, but the protected compound itself is not used.
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| Animal Protocol |
In vivo animal experiments are not applicable for (6S,9S,12S)-Benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties have not been characterized. The compound is not a drug. The compound is stable under recommended storage conditions at room temperature.
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| Toxicity/Toxicokinetics |
The toxicological data are limited. Standard laboratory safety practices should be followed. The compound is intended for research use only.
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| References | |
| Additional Infomation |
(6S,9S,12S)-Benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate is a protected tripeptide derivative used in peptide synthesis. The compound is a phenylalanine derivative. It is not a drug and has no clinical trials or approvals. The compound is for research use only. The systematic name reflects its structure as Boc-protected α-aminophenylbutyryl-leucyl-phenylalanine benzyl ester.
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| Molecular Formula |
C37H47N3O6
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|---|---|
| Molecular Weight |
629.79
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| Exact Mass |
629.346
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| CAS # |
868540-15-2
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| PubChem CID |
58887448
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| Appearance |
White to off-white solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
818.2±65.0 °C at 760 mmHg
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| Flash Point |
448.6±34.3 °C
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| Vapour Pressure |
0.0±3.0 mmHg at 25°C
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| Index of Refraction |
1.555
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| LogP |
8.18
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
18
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| Heavy Atom Count |
46
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| Complexity |
945
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| Defined Atom Stereocenter Count |
3
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| SMILES |
[C@H](C(=O)OCC1C=CC=CC=1)(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC1C=CC=CC=1)CC1C=CC=CC=1
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| InChi Key |
AKIABKDAWVWIHO-CPCREDONSA-N
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| InChi Code |
InChI=1S/C37H47N3O6/c1-26(2)23-31(38-33(41)30(40-36(44)46-37(3,4)5)22-21-27-15-9-6-10-16-27)34(42)39-32(24-28-17-11-7-12-18-28)35(43)45-25-29-19-13-8-14-20-29/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,41)(H,39,42)(H,40,44)/t30-,31-,32-/m0/s1
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| Chemical Name |
benzyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: 50 mg/mL (79.39 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.97 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.5878 mL | 7.9392 mL | 15.8783 mL | |
| 5 mM | 0.3176 mL | 1.5878 mL | 3.1757 mL | |
| 10 mM | 0.1588 mL | 0.7939 mL | 1.5878 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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