CAS 55757-46-5 N-(tert-Butoxycarbonyl)-L-cysteine methyl ester (HCID 10977409)

기본 정보

CAS: 55757-46-5
표준 SMILES: COC(=O)[C@H](CS)NC(=O)OC(C)(C)C
InChIKey: NJGIAKIPSDCYAC-LURJTMIESA-N
분자식: C9H17NO4S
평균 분자량: 235.3 g/mol
단동위원소 질량: 235.0878292

이름 및 식별자

우선 이름: N-(tert-Butoxycarbonyl)-L-cysteine methyl ester
IUPAC: methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
영어명: N-(TERT-BUTOXYCARBONYL)-L-CYSTEINE METHYL ESTER
분자식: C9H17NO4S
분자량: 235.3

이름 및 동의어

55757-46-5N-(tert-Butoxycarbonyl)-L-cysteine methyl esterDTXSID60450522RefChem:362926DTXCID10401342n-boc-l-cysteine methyl esterMFCD00799495Boc-Cys-OMemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoateMethyl (tert-butoxycarbonyl)-L-cysteinatemethyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-sulfanylpropanoatemethyl N-(tert-butoxycarbonyl)-L-cysteinate

이름 더 보기

BOC-L-Cysteinate methylN-Boc-L-Cysteine Methyl ester,ReagentN-(tert-Butoxycarbonyl)-L-cysteine Methyl ester 97%N-(TERT-BUTOXYCARBONYL)-L-CYSTEINE METHYL ESTER USP/EP/BP

N-[(1,1-Dimethylethoxy)carbonyl]-L-cysteine Methyl Ester; Boc-L-cysteine Methyl Ester; Methyl (tert-Butoxycarbonyl)-L-cysteinate; N-Boc-L-cysteine Methyl EsterMethyl N-Boc-L-cysteinaten-boc cysteine methyl esterN-BOC-cysteine methyl esterSCHEMBL295886NJGIAKIPSDCYAC-LURJTMIESA-NL-Cysteine, N-[(1,1-dimethylethoxy)carbonyl]-, methyl esterAS-82965

데이터베이스 식별자

CAS: 55757-46-5
PubChem CID: 10977409
DTXSID: DTXSID60450522
Nikkaji: J465.576A

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 65.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 15
형식 전하: 0
복잡도: 237

물리화학적 성질

끓는 점: 214 °C · 214 °C(lit.)
밀도: 1.143 g/mL · 1.143 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.475(lit.)
인화점: 113 °C · 113 °C
저장 조건: 2 · 2-8°C, stored under nitrogen
산도 계수 (pKa): 9.29 · 9.29±0.10(Predicted)
물리적 상태: liquid
주요 응용: 펩타이드 합성
InChI: InChI=1S/C9H17NO4S/c1-9(2,3)14-8(12)10-6(5-15)7(11)13-4/h6,15H,5H2,1-4H3,(H,10,12)/t6-/m0/s1
InChIKey: NJGIAKIPSDCYAC-LURJTMIESA-N
SMILES: C(OC)(=O)[C@H](CS)NC(OC(C)(C)C)=O

안전 및 규제

안전 데이터

wgk: 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도N-(tert-Butoxycarbonyl)-L-cysteine methyl ester is a research chemical compound used in the preparation of terminal alkenes and allyl sulfides and preparation of trifluoromethyl substituted compounds.