기본 정보
- CAS
623950-05-0- 표준 SMILES
COC(=O)[C@H](Cc1c(C)cc(C(N)=O)cc1C)NC(=O)OC(C)(C)C- InChIKey
AKXSOBOVDSGMSO-AWEZNQCLSA-N- 분자식
- C18H26N2O5
- 평균 분자량
- 350.4 g/mol
- 단동위원소 질량
- 350.18417193
이름 및 식별자
- 우선 이름
- (S)-methyl 2-((tert-butoxycarbonyl)amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoate
- IUPAC
- methyl (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
- 현지명
- 4'-카바모일N-Boc-2',6'-디메틸-L-페닐알라닌메틸에스테르
- 영어명
- 4'-carbamoyl N-Boc-2',6'-dimethyl-L-phenylalanine methyl ester
- 분자식
- C18H26N2O5
- 분자량
- 350.41
이름 및 동의어
623950-05-0(S)-methyl 2-((tert-butoxycarbonyl)amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoatemethyl (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate4-(Aminocarbonyl)-N-[(1,1-dimethylethoxy)carbonyl]-2,6-dimethyl-L-phenylalanine Methyl Ester;MFCD289640104'-carbamoyl N-Boc-2',6'-dimethyl-L-phenylalanine methyl esterSCHEMBL1056763AKXSOBOVDSGMSO-AWEZNQCLSA-NCS-M3116AKOS037650494CS-14888L-Phenylalanine, 4-(aminocarbonyl)-N-[(1,1-dimethylethoxy)carbonyl]-2,6-dimethyl-, methyl ester
이름 더 보기
4'-카바모일N-Boc-2',6'-디메틸-L-페닐알라닌메틸에스테르
C12848F790069(S)-methyl2-((tert-butoxycarbonyl)amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoatemethyl (2S)-2-(tert-butoxycarbonylamino)-3-(4-carbamoyl-2,6-dimethyl-phenyl)propanoatemethyl (S)-2-((tert-butoxycarbonyl)amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoate(S)-2-tert-Butoxycarbonylamino-3-(4-carbamoyl-2,6-dimethylphenyl)propionic acid methyl ester
데이터베이스 식별자
- CAS
623950-05-0- PubChem CID
- 58631271
- Nikkaji
- J2.190.327B
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 108 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 488
물리화학적 성질
- 녹는점
- 131 · 131-133°C
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 하얀색
화학 및 산업
응용 분야
용도(S)-Methyl 2-((tert-Butoxycarbonyl)amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoate is an impurity of Eluxadoline (E508195), an orally-active drug used to reduce symptoms of irritable bowel syndrome such as diarrhea and abdominal pain.
상·하류 제품 정보
하류 제품
공급사
불러오는 중…
공개 문의
불러오는 중…
관련 반응
7건
화합물 노트
불러오는 중…