CAS 627910-28-5 (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-2-yl)propanoic acid (HCID 11184857)

기본 정보

CAS: 627910-28-5
표준 SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1nccs1)C(=O)O
InChIKey: OCKHEPQMWWPCNK-ZETCQYMHSA-N
분자식: C11H16N2O4S
평균 분자량: 272.32 g/mol

이름 및 식별자

우선 이름: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-2-yl)propanoic acid
IUPAC: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid
영어명: Boc-2-Thiazolyl-L-alanine
분자식: C11H16N2O4S
분자량: 272.32

이름 및 동의어

627910-28-5(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-2-yl)propanoic acid(s)-2-((Tert-butoxycarbonyl)amino)-3-(thiazol-2-yl)propanoic acid(2S)-2-([(TERT-BUTOXY)CARBONYL]AMINO)-3-(1,3-THIAZOL-2-YL)PROPANOIC ACIDBoc-beta-(2-thiazolyl)alanineSCHEMBL1982889OCKHEPQMWWPCNK-ZETCQYMHSA-NAKOS026739693(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic AcidCS-0343842EN300-77274G83256

이름 더 보기

Boc-Ala(thiazol-2-yl)-OHBoc-2-Thiazolyl-L-alanine(S)-a-(Boc-amino)-2-thiazolepropanoic acid2-Thiazolepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)-

2(S)-tert-butoxycarbonylamino-3-thiazol-2-ylpropionic acid(S)-2-tert-butoxycarbonylamino-3-thiazol-2-yl-propionic acid2(S)-tert-butoxycarbonylamino-3-thiazol-2-yl-propionic acid(S)-2-(tert-butoxycarbonylamino)-3-(thiazol-2-yl)propanoic acid(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-2-yl)propanoicacid

데이터베이스 식별자

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 117 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 6
무거운 원자 수: 18
형식 전하: 0
복잡도: 317

물리화학적 성질

끓는 점: 442.402 · 442.402±40.00 °C(Press: 760.00 Torr)(predicted)
밀도: 1.289 · 1.289±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
산도 계수 (pKa): 3.447 · 3.447±0.10(predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.