CAS 1012341-50-2 (2R,4S)-2-methyl-4-((2-methylpropan-2-yl)oxycarbonylamino)-5-(4-phenylphenyl)pentanoic acid (HCID 46193546)

기본 정보

CAS: 1012341-50-2
표준 SMILES: C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O
InChIKey: YNELJETWNMPEEH-UZLBHIALSA-N
분자식: C23H29NO4
평균 분자량: 383.5 g/mol
단동위원소 질량: 383.20965841

이름 및 식별자

우선 이름: (2R,4S)-2-methyl-4-((2-methylpropan-2-yl)oxycarbonylamino)-5-(4-phenylphenyl)pentanoic acid
IUPAC: (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
영어명: (2R,4S)-5-([1,1'-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)aMino)-2-Methylpentanoic acid
분자식: C23H29NO4
분자량: 383.48

이름 및 동의어

(2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid(2R,4S)-2-methyl-4-((2-methylpropan-2-yl)oxycarbonylamino)-5-(4-phenylphenyl)pentanoic acidRefChem:397629695-674-11012341-50-2(2R,4S)-5-([1,1'-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)aMino)-2-Methylpentanoic acidMFCD27955981(2R,4S)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methylpentanoic acidValsartan Impurity 80FJ7AWX8DMF(2R,4S)-5-([1,1-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)aMino)-2-Methylpentanoic acid[1,1'-Biphenyl]-4-pentanoic acid, gamma-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-methyl-, (alphaR,gammaS)-

이름 더 보기

sacubitril intermediate(2R,4S)-5-(Biphenyl-4-yl)-4-[(tert-butoxycarbonyl) amino]-2-methylpentanoic acid AHU84AHU(2R,4S)-5-(Biphenyl-4-yl)-4-[(tert-butoxycarbonyl)amino]-2-methylpentanoic acid [DMF No. 031502]AHU08LCZ696-24

(2R,4S)-5-(Biphenyl-4-yl)-4-[(tert-butoxycarbonyl)amino]-2-methylpentanoic acid(2R,4S)-5-(4-Biphenylyl)-4-(Boc-amino)-2-methylpentanoic Acid(2R,4S)-5-(4-Biphenylyl)-2-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoic acid(2R,4S)-5-((1,1'-Biphenyl)-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpentanoic acid(2R,4S)-5-([1,1'-Biphenyl]-4-yl)-4-[(tert-butoxycarbonyl)amino]-2-methylpentanoic acidYNELJETWNMPEEH-UZLBHIALSA-N(1,1'-Biphenyl)-4-pentanoic acid, gamma-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-methyl-, (alphaR,gammaS)-(alphaR,gammaS)-gamma-[[(1,1-Dimethylethoxy)carbonyl]amino]-alpha-methyl[1,1'-biphenyl]-4-pentanoic Acid;

물성

구조 계산 물성

XLogP: 5
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 9
무거운 원자 수: 28
형식 전하: 0
복잡도: 499

물리화학적 성질

녹는점: 145 · 145-147°C
끓는 점: 582.6 · 582.6±50.0 °C(Predicted)
밀도: 1.115 · 1.115±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름 (약간 용해됨), DMSO (약간 용해됨), 메탄올 (약간 용해됨,초음파처리)
물리적 상태: 고체
산도 계수 (pKa): 4 · 4+-.0.23(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26)/t16-,20+/s3
InChIKey: YNELJETWNMPEEH-OXDNQSQGNA-N
SMILES: C(O)(=O)[C@H](C)C[C@H](NC(OC(C)(C)C)=O)CC1=CC=C(C2=CC=CC=C2)C=C1 |&1:3,6,r|

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

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.

유해성 정보

Regulatory InformationREACH registered substance: (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid (EC: 695-674-1)

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야 · 1건

개요(2R,4S)-5-([1,1'-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)aMino)-2-Methylpentanoic acid is a pharmaceutical intermediate compound that can be used to synthesize Sacubitril, a neprilysin inhibitor used as an adjuvant drug in combination with valsartan to reduce the risk of cardiovascular death and heart failure hospitalization in patients with chronic heart failure (NYHA class II-IV) and reduced ejection fraction.