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Tetrahydrofuran → (R)-ethyl 6-acetamido-2-(3-(4-aminobenzyl)ureido)hexanoate

HRID 1397880
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HRID 1397880 반응식
[C:1]([NH:4][CH2:5][CH2:6][CH2:7][CH2:8][C@@H:9]([NH2:15])[C:10]([O:12][CH2:13][CH3:14])=[O:11])(=[O:3])[CH3:2].C(OC(=O)[NH:22][C:23]1[CH:28]=[CH:27][C:26]([CH2:29][NH2:30])=[CH:25][CH:24]=1)(C)(C)C.C(N(CC)CC)C.C1C[O:42][CH2:41]C1>>[C:1]([NH:4][CH2:5][CH2:6][CH2:7][CH2:8][C@@H:9]([NH:15][C:41]([NH:30][CH2:29][C:26]1[CH:25]=[CH:24][C:23]([NH2:22])=[CH:28][CH:27]=1)=[O:42])[C:10]([O:12][CH2:13][CH3:14])=[O:11])(=[O:3])[CH3:2]
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5

반응물 4

HCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 2794659Tert-butyl N-(4-(aminomethyl)phenyl)carbamateHCID 86723916ethyl (2R)-2-amino-6-acetamidohexanoate

생성물 1

HCID 68334649(R)-ethyl 6-acetamido-2-(3-(4-aminobenzyl)ureido)hexanoate

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온도
-10 °C

실험 절차

(R)-ethyl 6-acetamido-2-aminohexanoate 186 (1 equivalent, 120 mg, 0.55 mmol) was dissolved in anhydrous THF (4 mL) and trisphosgene (0.33 equivalent, 55 mg, 0.18 mmol) was added while stirring at −10° C. The mixture was allowed to warm to room temperature, then refluxed for 2 h. tert-butyl-N-[4-(aminomethyl)phenyl]carbamate (1 equivalent, 123 mg, 0.55 mmol) and triethylamine (2 equivalent, 154 μl, 1.1 mmol) were added successively and the resulting solution was stirring at room temperature overnight. The reaction mixture was concentrated, washed by 30 ml of NaHCO3 and extracted by 3×30 ml EtOAc. The organic phase was dried over Na2SO4, filtered and concentrated. The crude product was purified by flash chromatography (CH2Cl2/MeOH) to afford the urea protected (21 mg, 8%) Rf=0.18 (CH2Cl2/MeOH 95/5). 1H NMR (200 MHz, CDCl3) δ 7.30 (d, J=8.6 Hz, 2H), 7.18 (d, J=8.5 Hz, 2H), 6.68 (s, 1H), 6.10-5.90 (m, 1H), 5.43 (d, J=7.7 Hz, 1H), 5.30 (t, J=5.7 Hz, 1H), 4.51-4.35 (m, 1H), 4.35-4.25 (m, 2H), 4.15 (q, J=7.1 Hz, 2H), 3.26-3.08 (m, 2H), 1.91 (s, 3H), 1.85-1.15 (m, 6H), 1.50 (s, 9H), 1.25 (t, J=7.1 Hz, 3H). Finally, the urea was dissolved in 2 ml of DCM and 2 ml of TFA was added then the reaction mixture was let 1 h at room temperature. The reaction mixture was concentrated and purified on reverse phase (H2O/MeCN) to afford the urea deprotected (7 mg, 44%) as a colorless oil Rf=0.42 (CH2Cl2/MeOH 90110). 1H NMR (200 MHz, CDCl3): δ 7.06 (d, J=8.4 Hz, 2H), 6.62 (d, J=8.4 Hz, 2H), 6.15-5.92 (m, 1H), 5.36 (d, J=8.1 Hz, 1H), 5.16 (t, J=5.8, 1H), 4.55-4.35 (m, 1H), 4.22 (d, J=5.6 Hz, 2H), 4.14 (q, J=7.2 Hz, 2H), 3.28-3.10 (m, 2H), 1.92 (s, 3H), 1.90-1.27 (m, 6H), 1.25 (t, J=7.1 Hz, 3H). HPLC method A tr=6.75 nm (91.30%). ESI-MS m/z: 365.2 [M+H]+.

후처리

  1. temperatureto warm to room temperature
  2. additionwere added successively
  3. stirringthe resulting solution was stirring at room temperature overnight
  4. concentrationThe reaction mixture was concentrated
  5. washwashed by 30 ml of NaHCO3
  6. extractionextracted by 3×30 ml EtOAc
  7. dry with materialThe organic phase was dried over Na2SO4
  8. filtrationfiltered
  9. concentrationconcentrated
  10. customThe crude product was purified by flash chromatography (CH2Cl2/MeOH)

출처 및 근거

ORD 기록
ord-342a152c5c214d94a3346f872d5466b0
출처 데이터셋
uspto-grants-2014_12
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08901295B2

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