tert-Butyl 14-(N-Boc-amino)-1-[3-(methoxycarbonyl)phenoxy]-13,15-dioxo-3,6,9-trioxa-12,16-diazanonadecan-19-oate
기본 정보
- CAS
1076199-61-5- 표준 SMILES
COC(=O)c1cccc(OCCOCCOCCOCCNC(=O)C(NC(=O)OC(C)(C)C)C(=O)NCCC(=O)OC(C)(C)C)c1- InChIKey
XILRGXFMEQJWTK-UHFFFAOYSA-N- 분자식
- C31H49N3O12
- 평균 분자량
- 655.7 g/mol
- 단동위원소 질량
- 655.33162401
이름 및 식별자
- 우선 이름
- tert-Butyl 14-(N-Boc-amino)-1-[3-(methoxycarbonyl)phenoxy]-13,15-dioxo-3,6,9-trioxa-12,16-diazanonadecan-19-oate
- IUPAC
- methyl 3-[2-[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
- 영어명
- tert-Butyl 14-(N-Boc-amino)-1-[3-(methoxycarbonyl)phenoxy]-13,15-dioxo-3,6,9-trioxa- 12,16-diazanonadecan-19-oate
- 분자식
- C31H49N3O12
- 분자량
- 655.73
이름 및 동의어
1076199-61-5tert-Butyl 14-(N-Boc-amino)-1-[3-(methoxycarbonyl)phenoxy]-13,15-dioxo-3,6,9-trioxa- 12,16-diazanonadecan-19-oatetert-Butyl 14-(N-Boc-amino)-1-[3-(methoxycarbonyl)phenoxy]-13,15-dioxo-3,6,9-trioxa-12,16-diazanonadecan-19-oatemethyl 3-[2-[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]benzoatetert-Butyl 14-((tert-butoxycarbonyl)amino)-1-(3-(methoxycarbonyl)phenoxy)-13,15-dioxo-3,6,9-trioxa-12,16-diazanonadecan-19-oateDTXSID90661841AKOS027446564tert-Butyl 14-(N-Boc-amino)-1-[3-(methoxycarbonyl)phenoxy]-13,15-dioxo-3,6,9-trioxa- 12,16-diazanonatert-Butyl N-(tert-butoxycarbonyl)-3-({2-[2-(2-{2-[3-(methoxycarbonyl)phenoxy]ethoxy}ethoxy)ethoxy]ethyl}amino)-3-oxoalanyl-beta-alaninate6-[[(1,1-DiMethylethoxy)carbonyl]aMino]-19-[3-(Methoxycarbonyl)phenoxy]-5,7-dioxo-11,14,17-trioxa-4,8-diazanonadecanoic Acid 1,1-DiMethylethy11,14,17-Trioxa-4,8-diazanonadecanoic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-19-[3-(methoxycarbonyl)phenoxy]-5,7-dioxo-, 1,1-dimethylethyl ester
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 186 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 25
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 948
물리화학적 성질
- 끓는 점
- 808.3 · 808.3±65.0 °C(Predicted)
- 밀도
- 1.167 · 1.167±0.06 g/cm3(Predicted)
- 용해도
- soluble in Chloroform, Dimethyl Sulfoxide, Ethanol,
- 물리적 상태
- 기름
- 산도 계수 (pKa)
- 8.33 · 8.33±0.70(Predicted)
- 색상
- 노란색
화학적 성질
Yellow Oil
화학 및 산업
응용 분야
용도tert-Butyl 14-(N-Boc-amino)-1-[3-(methoxycarbonyl)phenoxy]-13,15-dioxo-3,6,9-trioxa- 12,16-diazanonadecan-19-oate (cas# 1076199-61-5) is a compound useful in organic synthesis.
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