Methyl 2-(((tert-butoxy)carbonyl)amino)-3-sulfanylpropanoate

HCID 4399784

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 172749-96-1
표준 SMILES: COC(=O)C(CS)NC(=O)OC(C)(C)C
InChIKey: NJGIAKIPSDCYAC-UHFFFAOYSA-N
분자식: C9H17NO4S
평균 분자량: 235.3 g/mol

이름 및 식별자

우선 이름: Methyl 2-(((tert-butoxy)carbonyl)amino)-3-sulfanylpropanoate
IUPAC: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
영어명: methyl 2-((tert-butoxycarbonyl)amino)-3-mercaptopropanoate
분자식: C9H17NO4S
분자량: 235.3

이름 및 동의어

172749-96-1methyl 2-{[(tert-butoxy)carbonyl]amino}-3-sulfanylpropanoateMethyl 2-(((tert-butoxy)carbonyl)amino)-3-sulfanylpropanoateRefChem:813016844-169-6methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoateMFCD24390201SCHEMBL1341495NJGIAKIPSDCYAC-UHFFFAOYSA-NXGA74996Methyl (tert-butoxycarbonyl)cysteinateAKOS025142348

이름 더 보기

Boc-DL-Cys-OMeCysteine, N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester

EN300-189794Methyl 2-((tert-butoxycarbonyl)amino)-3-mercaptopropanoatemethyl 2-(tert-butoxycarbonylamino)-3-sulfanyl-propanoatemethyl2-{[(tert-butoxy)carbonyl]amino}-3-sulfanylpropanoate2-tert-butoxycarbonylamino-3-mercapto-propionic acid methyl ester

데이터베이스 식별자

CAS: 172749-96-1
PubChem CID: 4399784
EC Number: 844-169-6
Nikkaji: J1.483.220C

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: 339.7 · 339.7±37.0 °C(Predicted)
밀도: 1.134 · 1.134±0.06 g/cm3(Predicted)
산도 계수 (pKa): 9.29 · 9.29±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.