기본 정보
- CAS
176505-40-1- 표준 SMILES
CC(C)(C)OC(=O)NC(C(=O)OCc1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1- InChIKey
CQHCTGLTGKBCGE-UHFFFAOYSA-N- 분자식
- C21H22F3NO7S
- 평균 분자량
- 489.5 g/mol
- 단동위원소 질량
- 489.1069077
이름 및 식별자
- 우선 이름
- (S)-Benzyl 2-(tert-butoxycarbonylamino)-2-(4-(trifluoromethylsulfonyloxy)phenyl)acetate
- IUPAC
- benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
- 현지명
- (S)-벤질2-(TERT-BUTOXYCARBONYLAMINO)-2-(4-(TRIFLUOROMETHYLSULFONYLOXY)PHENYL)아세트산
- 영어명
- (S)-Benzyl 2-(tert-butoxycarbonylamino)-2-(4-(trifluoromethylsulfonyloxy)phenyl)acetate
- 분자식
- C21H22F3NO7S
- 분자량
- 489.46
이름 및 동의어
(S)-BENZYL 2-(TERT-BUTOXYCARBONYLAMINO)-2-(4-(TRIFLUOROMETHYLSULFONYLOXY)PHENYL)ACETATE176505-40-1benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetateSCHEMBL4688237DTXSID10592209AKOS015969188Benzyl [(tert-butoxycarbonyl)amino]{4-[(trifluoromethanesulfonyl)oxy]phenyl}acetatetert-butoxycarbonylamino-(4-trifluoromethane-sulfonyloxy-phenyl)-acetic acid benzyl esterBenzyl (2R)-({[(2-Methyl-2-Propanyl)Oxy]Carbonyl}Amino)(4-{[(Trifluoromethyl)Sulfonyl]Oxy}Phenyl)Acetate(S)-벤질2-(TERT-BUTOXYCARBONYLAMINO)-2-(4-(TRIFLUOROMETHYLSULFONYLOXY)PHENYL)아세트산Benzeneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-4-[[(trifluoromethyl)sulfonyl]oxy]-, phenylmethyl ester, (αS)-
데이터베이스 식별자
- CAS
176505-40-1- PubChem CID
- 17999119
- DTXSID
DTXSID10592209
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 116 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 760
물리화학적 성질
- 끓는 점
- 566.4 · 566.4±50.0 °C(Predicted)
- 밀도
- 1.359 · 1.359±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 10.32 · 10.32±0.46(Predicted)
화학 및 산업
공급사1 곳
Alchem Pharmtech,Inc.8485655694 · [email protected]
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