(2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid

HCID 7005057

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 124655-17-0
표준 SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIKey: LRFZIPCTFBPFLX-ZETCQYMHSA-N
분자식: C11H21NO4
평균 분자량: 231.29 g/mol
단동위원소 질량: 231.14705815

이름 및 식별자

우선 이름: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
IUPAC: (2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
영어명: Boc-D-alpha-t-butylglycine
분자식: C11H21NO4
분자량: 231.29

이름 및 동의어

(2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid(2R)-2-(((tert-butoxy)carbonyl)amino)-3,3-dimethylbutanoic acidRefChem:396928676-419-3124655-17-0boc-d-tert-leucineN-Boc-D-tert-leucineboc-d-tle-oh(R)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoic acid(r)-n-(tert-butoxycarbonyl)-tert-leucineN-(tert-Butoxycarbonyl)-D-tert-leucineD-Valine, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-

이름 더 보기

Boc-D-Tle-0HBoc-D-TleBoc-D-t-LeuBOC-TBU-D-GLY-OHBOC-D-(TBU)GLY-OHBOC-D- Tert-Leu-OHBOC-D-T-BUTYLGLYCINE

MFCD00065575(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid(2R)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoic acidN-Boc-D-tert-butylglycineBOC-D-ALPHA-T-BUTYLGLYCINEN-(tert-butoxycarbonyl)-3-methyl-D-valine(R)-N-Boc-2-amino-3,3-dimethylbutyric acidN-{[(1,1-dimethylethyl)oxy]carbonyl}-3-methyl-D-valine

데이터베이스 식별자

CAS: 124655-17-0
PubChem CID: 7005057
DTXSID: DTXSID40426487
EC Number: 676-419-3

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 16
형식 전하: 0
복잡도: 273

물리화학적 성질

녹는점: 118 · 118-121°C
끓는 점: 350 · 350.0±25.0 °C(Predicted)
밀도: 1.063 · 1.063±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: slightly sol. in Methanol
산도 계수 (pKa): 4.03 · 4.03±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m0/s1
InChIKey: LRFZIPCTFBPFLX-ZETCQYMHSA-N
SMILES: C(O)(=O)[C@@H](C(C)(C)C)NC(OC(C)(C)C)=O

화학적 성질

White powder

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)

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.