(2S)-2-(((tert-butoxy)carbonyl)amino)-3-methoxypropanoic acid

HCID 7016354CAS 51293-47-1

기본 정보

표준 SMILES: COC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: RFGMSGRWQUMJIR-LURJTMIESA-N
분자식: C9H17NO5
평균 분자량: 219.23 g/mol
단동위원소 질량: 219.11067264

이름 및 식별자

우선 이름: (2S)-2-(((tert-butoxy)carbonyl)amino)-3-methoxypropanoic acid
IUPAC: (2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
영어명: Boc-Ser(Me)-OH
분자식: C9H17NO5
분자량: 219.24

이름 및 동의어

(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxypropanoic acid(2S)-2-(((tert-butoxy)carbonyl)amino)-3-methoxypropanoic acid(2S)-2-[[(tert-Butoxy)carbonyl]amino]-3-methoxypropanoic acidRefChem:397997809-876-651293-47-1BOC-SER(ME)-OHBoc-O-Methyl-L-Serine(S)-2-((tert-Butoxycarbonyl)amino)-3-methoxypropanoic acidN-Boc-O-methyl-L-serineMFCD00153314BOC-SER(ME)-OH DCHA

이름 더 보기

BOC-L-Ser（Me）-OHBoc-O-Methyl-L-SeHRBSM/Boc-Ser(me)BOC-SERINE(ME)-OH DCHABOC-L-SERINE(METHYL ETHER)

(2S)-2-(tert-butoxycarbonylamino)-3-methoxy-propanoic acid(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic AcidN-(tert-butoxycarbonyl)-O-methyl-L-serine(S)-2-(tert-butoxycarbonylamino)-3-methoxypropanoic acidSerine, N-[(1,1-dimethylethoxy)carbonyl]-O-methyl-Boc-O-Methyl-L-SerN-Boc-O-methyl-serine(s)-boc-o-methylserine

데이터베이스 식별자

CAS: 51293-47-1
PubChem CID: 7016354
DTXSID: DTXSID20426824
UNII: 84FX8J7GCE
EC Number: 809-876-6

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 84.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 15
형식 전하: 0
복잡도: 233

물리화학적 성질

끓는 점: 355.8 · 355.8±37.0 °C(Predicted)
밀도: 1.148 · 1.148±0.06 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
물리적 상태: 고체
산도 계수 (pKa): 3.52 · 3.52±0.10(Predicted)
색상: 옐로우 브라운 컬러
InChI: InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-14-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKey: RFGMSGRWQUMJIR-LURJTMIESA-N
SMILES: C(O)(=O)[C@H](COC)NC(OC(C)(C)C)=O

화학적 성질

White to off-white crystals

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

HS 번호: 2924297099
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도BOC-SER(ME)-OH, also known as Boc-Ser-OMe or N-tert-butyloxycarbonyl-L-serine methyl ester, is an amino acid derivative commonly used in peptide synthesis.