(2R)-2-(((tert-butoxy)carbonyl)amino)-3-(naphthalen-2-yl)propanoic acid

HCID 2734481

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 76985-10-9
표준 SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: URKWHOVNPHQQTM-OAHLLOKOSA-N
분자식: C18H21NO4
평균 분자량: 315.4 g/mol
단동위원소 질량: 315.14705815

이름 및 식별자

우선 이름: (2R)-2-(((tert-butoxy)carbonyl)amino)-3-(naphthalen-2-yl)propanoic acid
IUPAC: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoic acid
영어명: Boc-3-(2-Naphthyl)-D-alanine
분자식: C18H21NO4
분자량: 315.37

이름 및 동의어

(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid(2R)-2-(((tert-butoxy)carbonyl)amino)-3-(naphthalen-2-yl)propanoic acidRefChem:396940616-417-176985-10-9Boc-3-(2-naphthyl)-D-alanineBoc-D-2-Nal-OHBOC-D-2-NAPHTHYLALANINEN-(tert-Butoxycarbonyl)-3-(2-naphthyl)-D-alanineMFCD00076900(R)-2-((tert-butoxycarbonyl)amino)-3-(naphthalen-2-yl)propanoic acidN-TERT-BUTOXYCARBONYL-2-NAPHTHYL-D-ALANINE

이름 더 보기

BOC-L-2-NAL-OHBOC-L-2-NAPHTHYLALANINEBOC-2-NAL-OHBOC-NAL(2)-OHBoc-2-D-Nal-OHBOC-D-NAL(2)-OHBOC-ALA(2-NAPH)-OH

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoic acidN-Boc-3-(2-naphthyl)-D-alanineM03151(alphaR)-alpha-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenepropanoic Acid; (R)-2-[(tert-Butoxycarbonyl)amino]-3-(naphthalen-2-yl)propionic Acid; BOC-(2-naphthyl)-D-alanine; N-(tert-Butoxycarbonyl)-3-(2-naphthyl)-D-alanineBoc-D-2Nal-OHorb1944911SCHEMBL3821361BOC-D-ALA(2-NAPH)-OH

데이터베이스 식별자

CAS: 76985-10-9
PubChem CID: 2734481
DTXSID: DTXSID10370327
EC Number: 616-417-1
Nikkaji: J1.106.974F

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 23
형식 전하: 0
복잡도: 429

물리화학적 성질

녹는점: 92 · 92-95 °C(lit.)
끓는 점: 454.92 °C · 454.92°C (rough estimate)
밀도: 1.2164 · 1.2164 (rough estimate)
굴절률: 1.574 · 1.5740 (estimate)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 클로로포름(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.88 · 3.88±0.30(Predicted)
색상: 하얀색
BRN: 4200660 · 4200660
주요 응용: 펩타이드 합성
InChI: 1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m1/s1
InChIKey: URKWHOVNPHQQTM-OAHLLOKOSA-N
SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc2ccccc2c1)C(O)=O

화학적 성질

off-white granular powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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.