(2S)-2-(((tert-butoxy)carbonyl)amino)-4-phenylbutanoic acid

HCID 7018726

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 100564-78-1
표준 SMILES: CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: MCODLPJUFHPVQP-LBPRGKRZSA-N
분자식: C15H21NO4
평균 분자량: 279.33 g/mol
단동위원소 질량: 279.14705815

이름 및 식별자

우선 이름: (2S)-2-(((tert-butoxy)carbonyl)amino)-4-phenylbutanoic acid
IUPAC: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
영어명: Boc-L-homophenylalanine
분자식: C15H21NO4
분자량: 279.33

이름 및 동의어

(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-phenylbutanoic acid(2S)-2-(((tert-butoxy)carbonyl)amino)-4-phenylbutanoic acidRefChem:398006692-740-1Boc-L-homophenylalanine100564-78-1Boc-Homophe-OH(S)-2-((tert-Butoxycarbonyl)amino)-4-phenylbutanoic acidBOC-HOPHE-OHBoc-L-HomopheMFCD00076904N-boc-L-homophenylalanine

이름 더 보기

Boc-L-Homophe-OHBoc-HpheBOC-L-HPHBOC-L-HPHEBOC-HPH-OHBOC-HFE-OHBoc-HoMopheBoc-Hphe-OHBoc-HoPhe-PH

Boc-homophenylalanine(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acidBoc-L-Homo-Phe(2S)-2-(tert-butoxycarbonylamino)-4-phenyl-butanoic acidN-TERT-BUTOXYCARBONYL-L-HOMOPHENYLALANINEBenzenebutanoic acid, alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-, (alphaS)-Carfilzomib Impurity 12Carfilzomib Impurity 13

데이터베이스 식별자

CAS: 100564-78-1
PubChem CID: 7018726
DTXSID: DTXSID10427007
EC Number: 692-740-1
Nikkaji: J499.099D

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 20
형식 전하: 0
복잡도: 329

물리화학적 성질

녹는점: 76 · 76-80 °C
끓는 점: 439.6 · 439.6±38.0 °C(Predicted)
밀도: 1.139 · 1.139
저장 조건: 2 · 2-8°C
용해도: 메탄올에 용해됩니다.
산도 계수 (pKa): 3.95 · 3.95±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 3653506 · 3653506
주요 응용: 펩타이드 합성
InChI: InChI=1/C15H21NO4/c1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/s3
InChIKey: MCODLPJUFHPVQP-LBPRGKRZSA-N
SMILES: [C@@H](C(=O)O)(CCC1=CC=CC=C1)NC(=O)OC(C)(C)C |&1:0,r|

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.

Warning

H315 (25%): 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (25%)

안전 데이터

wgk: 3
HS 번호: 29242990
hazard_code: Xi
safety_code: 22-24/25
위험 등급: IRRITANT
F 고인화성물질: 3-10
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도N-Boc-L-homophenylalanine is a useful reagent for organic synthesis and other chemical processes. It is used in the preparation of piperidine-containing peptidyl proteasome inhibitors.