CAS 13726-84-6 (2S)-5-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid (HCID 6993432)

기본 정보

CAS: 13726-84-6
표준 SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: YGSRAYJBEREVRB-VIFPVBQESA-N
분자식: C14H25NO6
평균 분자량: 303.35 g/mol
단동위원소 질량: 303.16818752

이름 및 식별자

우선 이름: (2S)-5-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
IUPAC: (2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
영어명: N-tert-Butoxycarbonyl-L-glutamic acid gamma-tert-butyl ester
분자식: C14H25NO6
분자량: 303.35

이름 및 동의어

(2S)-5-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid5-(1,1-Dimethylethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate(2S)-5-(tert-butoxy)-2-(((tert-butoxy)carbonyl)amino)-5-oxopentanoic acid5-(1,1-Dimethylethyl) hydrogen N-((1,1-dimethylethoxy)carbonyl)-L-glutamateRefChem:398653695-119-3Boc-Glu(OtBu)-OH13726-84-6Boc-L-Glu(OtBu)-OH(S)-5-(tert-Butoxy)-2-((tert-butoxycarbonyl)amino)-5-oxopentanoic acidMFCD00038257N-Boc-L-Glutamic Acid 5-Tert-Butyl Ester

이름 더 보기

tBuO-Ste-OHN-T-BOC-L-GLUTBOC-GLU(OBUT)-OHBOC-L-GLU(TBU)-OHL-BOC-GLU(OTBU)-OHBOC-GLUTAMIC ACID(OTBU)-OHtert-butyl 18-oxooctadecanoate

Boc-L-glutamic acid 5-tert-butyl ester(2S)-5-tert-butoxy-2-(tert-butoxycarbonylamino)-5-oxo-pentanoic acidM03282N-.alpha.-t-Butoxycarbonyl-L-glutamic-.gamma.-t-butyl ester(2S)-5-tert-butoxy-2-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acidL-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 5-(1,1-dimethylethyl) ester(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acidBoc-Glu(OtBu)

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 102 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 9
무거운 원자 수: 21
형식 전하: 0
복잡도: 391

물리화학적 성질

녹는점: 102 · 102-105 °C
끓는 점: 449.8 · 449.8±40.0 °C(Predicted)
밀도: 1.121 · 1.121±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
물리적 상태: 가루
산도 계수 (pKa): 3.82 · 3.82±0.10(Predicted)
색상: White to off-white
BRN: 2149791 · 2149791
주요 응용: 펩타이드 합성
InChI: 1S/C14H25NO6/c1-13(2,3)20-10(16)8-7-9(11(17)18)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKey: YGSRAYJBEREVRB-VIFPVBQESA-N
SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(O)=O

화학적 성질

White powder crystal

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)

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