(3S)-4-(benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acid

HCID 7017887CAS 30925-18-9

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1
InChIKey: LDRWTKQWSXGSTM-LBPRGKRZSA-N
분자식: C16H21NO6
평균 분자량: 323.34 g/mol
단동위원소 질량: 323.13688739

이름 및 식별자

우선 이름: (3S)-4-(benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acid
IUPAC: (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
영어명: Boc-L-aspartic acid 1-benzyl ester
분자식: C16H21NO6
분자량: 323.34

이름 및 동의어

(3S)-4-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid(3S)-4-(benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acidRefChem:401433685-355-5Boc-Asp-OBzl30925-18-9Boc-L-aspartic acid 1-benzyl esterMFCD00065563N-Boc-L-aspartic Acid 1-Benzyl Ester(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acidBOC-L-ASPARTIC ACID ALPHA-BENZYL ESTER(S)-2-(tert-Butoxycarbonylamino)succinic acid benzyl ester

이름 더 보기

BOC-ASPARTIC ACID-OBZLBoc-Asp-OBzl >=98.0% (TLC)(Tert-Butoxy)Carbonyl Asp-OBzlBoc-L-aspartate 1-benzyl esterBOC-L-ASPARTIC ACID-BENZYL ESTERBoc-L-spartic acid 1-benzyl ester

N-(tert-Butoxycarbonyl)-L-aspartic Acid 1-Benzyl Ester(S)-4-(benzyloxy)-3-((tert-butoxycarbonyl)amino)-4-oxobutanoic acidM03269Boc-L-aspartic acid a-benzyl esterBoc-L-Asp-OBzlL-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1-(phenylmethyl) ester1-Benzyl N-Boc-L-aspartate(3S)-3-[(tert-butoxy)carbonylamino]-3-[benzyloxycarbonyl]propanoic acid

데이터베이스 식별자

CAS: 30925-18-9
PubChem CID: 7017887
DTXSID: DTXSID90426912
EC Number: 685-355-5
Nikkaji: J934.891C

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 102 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 9
무거운 원자 수: 23
형식 전하: 0
복잡도: 423

물리화학적 성질

녹는점: 95 · 95-97°C
끓는 점: 504.3 · 504.3±50.0 °C(Predicted)
밀도: 1.219 · 1.219±0.06 g/cm3(Predicted)
굴절률: -22.6 ° · -22.6 ° (C=1, MeOH)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 디클로로메탄에 용해됨
산도 계수 (pKa): 4.09 · 4.09±0.19(Predicted)
물리적 상태: 가루
색상: 흰색에서 황백색까지
BRN: 2481680 · 2481680
주요 응용: 펩타이드 합성
InChI: 1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKey: LDRWTKQWSXGSTM-LBPRGKRZSA-N
SMILES: CC(C)(C)OC(=O)N[C@@H](CC(O)=O)C(=O)OCc1ccccc1

화학적 성질

Light yellow powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.