N-((1,1-Dimethylethoxy)carbonyl)-4-(trifluoromethyl)-L-phenylalanine

HCID 7021025

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 114873-07-3
표준 SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: SMVCCWNHCHCWAZ-NSHDSACASA-N
분자식: C15H18F3NO4
평균 분자량: 333.3 g/mol
단동위원소 질량: 333.11879272

개요

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이름 및 식별자

우선 이름: N-((1,1-Dimethylethoxy)carbonyl)-4-(trifluoromethyl)-L-phenylalanine
IUPAC: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
영어명: BOC-L-4-Trifluoromethylphe
분자식: C15H18F3NO4
분자량: 333.3

이름 및 동의어

N-[(1,1-dimethylethoxy)carbonyl]-4-(trifluoromethyl)-L-phenylalanineN-((1,1-Dimethylethoxy)carbonyl)-4-(trifluoromethyl)-L-phenylalanineRefChem:822723114873-07-3N-BOC-4-(Trifluoromethyl)-L-phenylalanine(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-(trifluoromethyl)phenyl)propanoic acidBoc-Phe(4-CF3)-OHBoc-4-Trifluoromethyl-L-PhenylalanineBoc-L-4-TrifluoromethylphenylalanineBoc-4-(trifluoromethyl)-L-phenylalanineMFCD00792407L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-(trifluoromethyl)-

이름 더 보기

BOC-L-4-CF3-PHEBOC-PHE(4-CF 3)-OHRARECHEM BK PT 0140BOC-L-PHE(4-CF3)-OHBoc-L-4-Trifluoromethyl-phe-OHBOC-L-PHE(4-TRIFLUOROMETHYL)-OHBoc-Phe(4-CF3)-OH >=98.0% (TLC)

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid(2S)-2-(tert-butoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acidBOC-L-4-TRIFLUOROMETHYLPHEn-boc-4-trifluoromethyl-l-phenylalanineBoc-Phe(4-CF?)-OHN-(tert-butoxycarbonyl)-4-(trifluoromethyl)phenylalanine4-(TRIFLUOROMETHYL)-D-PHENYLALANINE, N-BOC PROTECTEDSCHEMBL441305

데이터베이스 식별자

CAS: 114873-07-3
PubChem CID: 7021025
DTXSID: DTXSID00427319
Nikkaji: J713.217D

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 6
무거운 원자 수: 23
형식 전하: 0
복잡도: 423

물리화학적 성질

녹는점: 118 · 118-137°C
끓는 점: 431.4 · 431.4±45.0 °C(Predicted)
밀도: 1.271 · 1.271±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.76 · 3.76±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 5617499 · 5617499
주요 응용: 펩타이드 합성
InChI: 1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKey: SMVCCWNHCHCWAZ-NSHDSACASA-N
SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)F)C(O)=O

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 2924297099
hazard_code: Xi
위험 참고 사항: Harmful/Irritant/Keep Cold
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 1건

용도N-(tert-Butoxycarbonyl)-4-trifluoromethyl-L-phenylalanine is a useful pharmaceutical intermediate. It is used in the preparation of ring substituted phenylalanines and tryptophans. Also Used in the preparation of proline derivatives with inhibitory action against dipeptidyl peptidase IV.