(S)-2-((S)-4-Methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic acid CAS 868540-16-3; 凯望编码 (ChemWhat Code): 1254788
Identification
| 英文名 | (S)-2-((S)-4-Methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic acid CAS 868540-16-3 |
| IUPAC Name | (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid |
| 分子结构 |  |
| CAS编号 | 868540-16-3 |
| EINECS Number | No data available |
| MDL Number | MFCD28137654 |
| Beilstein Registry Number | No data available |
| 别名 | (S)-2-((S)-4-methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenyipropanoic acid(S)-2-((S)-4-methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic acidMorphAc-hPhe-Leu-Phe-OH |
| 分子式 | C31H42N4O6 |
| 分子量 | 566.699 |
| InChI | InChI=1S/C31H42N4O6/c1-22(2)19-26(30(38)34-27(31(39)40)20-24-11-7-4-8-12-24)33-29(37)25(14-13-23-9-5-3-6-10-23)32-28(36)21-35-15-17-41-18-16-35/h3-12,22,25-27H,13-21H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)(H,39,40)/t25-,26-,27-/m0/s1 |
| InChI Key | MIVQDKORYUSPTQ-QKDODKLFSA-N |
| Canonical SMILES | CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC2=CC=CC=C2)NC(=O)CN3CCOCC3 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2023/209440 | METHOD OF EVALUATING SMALL MOLECULE DISTRIBUTION USING TELLUROPHENE ANALOGUES | 2023 |
Physical Data
| Appearance | White to off-white solid |
| Solubility | Soluble in DMSO (slightly) and methanol (slightly). |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C |
| 208 – 215 |
| 209 – 210 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) |
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | 75 | 1H NMR (300 MHz, DMSO-d6): 6 = 8.18 (d, J 7.8 Hz, 1H), 8.06 (d, J 8.3 Hz, 1H), 7.90 (d, J = 8.3 Hz, 1H), 7.33 — 7.24 (m, 2H), 7.23 — 7.07 (m, 8H), 4.51 — 4.30 (m, 3H), 3.61 (t, J= 4.7 Hz, 4H), 3.48 — 3.19 (m, 6H), 3.07 — 2.85 (m, 4H), 1.99 — 1.71 (m, 2H), 1.67 — 1.50 (m, 1H), 1.42 (t, J = 7.3 Hz, 2H), 0.85 (dd, J = 14.2, 6.5 Hz, 6H) ppm. |
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | 75 | |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 300 |
| Description (Mass Spectrometry) |
| MALDI (Matrix assisted laser desorption ionization), time-of-flight mass spectra (TOFMS), spectrum |
| electrospray ionisation (ESI), spectrum |
| electrospray ionisation (ESI), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With methanol; hydrogen; palladium 10% on activated carbon In ethyl acetate under 760.051 Torr; for 2h; | |
| With palladium on activated charcoal; ammonium formate In methanol at 25 – 30℃; for 2h; Solvent; Reagent/catalyst; | 77g |
| With 5 mol% Pd/C; hydrogen In methanol for 0.5h; |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Store at -20°C for long time, sealed and away from light. |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 566.698 |
| logP | 2.822 |
| HBA | 10 |
| HBD | 4 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 137.07 |
| Rotatable Bond (RotB) | 18 |
| Matching Veber Rules | 1 |
| Use Pattern |
| Commonly used as an intermediate in the synthesis of carfilzomib. |
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认证生产商 | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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