(R)-3-(benzyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acid

HCID 2733693CAS 47173-80-8

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)O
InChIKey: DMBKPDOAQVGTST-GFCCVEGCSA-N
분자식: C15H21NO5
평균 분자량: 295.33 g/mol
단동위원소 질량: 295.14197277

이름 및 식별자

우선 이름: (R)-3-(benzyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acid
IUPAC: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoic acid
영어명: Boc-D-Ser(Bzl)-OH
분자식: C15H21NO5
분자량: 295.33

이름 및 동의어

(R)-3-(benzyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acidRefChem:407262827-299-8Boc-D-Ser(Bzl)-OH47173-80-8N-Boc-O-benzyl-D-serineBoc-O-benzyl-D-serineMFCD00038248O-Benzyl-N-(tert-butoxycarbonyl)-D-serine(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoic acidM06201(2R)-3-benzyloxy-2-(tert-butoxycarbonylamino)propanoic acid

이름 더 보기

BOC-SER(BZL)-OHBOC-SER(BZL)BOC-D-SER(BZL)BOC-L-SER(BZL)-OHBOC-O-BENZYL-L-SERINET-BUTYLOXYCARBONYL-O-BENZYL-L-SERINEN-[(1,1-Dimethylethoxy)carbonyl]-O-(phenylmethyl)-D-serine

D-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-Boc-D-Ser(OBn)-OHo-benzyl-n-boc-d-serineN-(tert-Butyloxycarbonyl)-O-Benzyl-D-SerineSCHEMBL1132901N-a-t.-Boc-O-benzyl-D-serineDMBKPDOAQVGTST-GFCCVEGCSA-N(2R)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

데이터베이스 식별자

CAS: 47173-80-8
PubChem CID: 2733693
EC Number: 827-299-8
Nikkaji: J1.204.307D

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 84.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 8
무거운 원자 수: 21
형식 전하: 0
복잡도: 344

물리화학적 성질

녹는점: 58 · 58-60 °C(lit.)
끓는 점: 437.02 °C · 437.02°C (rough estimate)
밀도: 1.1454 · 1.1454 (rough estimate)
굴절률: -20 ° · -20 ° (C=2, 80% EtOH)
저장 조건: Sealed in dry,Room Temperature
용해도: almost transparency in Methanol
산도 계수 (pKa): 3.53 · 3.53±0.10(Predicted)
물리적 상태: 가루
색상: 하얀색
BRN: 2665080 · 2665080
주요 응용: 펩타이드 합성
InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKey: DMBKPDOAQVGTST-GFCCVEGCSA-N
SMILES: C(O)(=O)[C@@H](COCC1=CC=CC=C1)NC(OC(C)(C)C)=O

화학적 성질

White crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.；There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).；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.