(2R,4S)-2-methyl-4-((2-methylpropan-2-yl)oxycarbonylamino)-5-(4-phenylphenyl)pentanoic acid

HCID 46193546

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Grundinformationen

CAS: 1012341-50-2
Standard-SMILES: C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O
InChIKey: YNELJETWNMPEEH-UZLBHIALSA-N
Summenformel: C23H29NO4
Durchschnittliche Molmasse: 383,5 g/mol
Monoisotopische Masse: 383,20965841

Namen und Bezeichner

Bevorzugter Name: (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
Englischer Name: (2R,4S)-5-([1,1'-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)aMino)-2-Methylpentanoic acid
Summenformel: C23H29NO4
Molmasse: 383.48

Namen und Synonyme

(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)-

Weitere Namen anzeigen

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;

Datenbank-Bezeichner

CAS: 1012341-50-2
PubChem CID: 46193546
DTXSID: DTXSID001123526
UNII: FJ7AWX8DMF
EC Number: 695-674-1
Nikkaji: J3.128.635B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5
Polarare Oberfläche (TPSA): 75,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 9
Schwere Atome: 28
Formalladung: 0
Komplexität: 499

Physikochemische Eigenschaften

Schmelzpunkt: 145 · 145-147°C
Siedepunkt: 582.6 · 582.6±50.0 °C(Predicted)
Dichte: 1.115 · 1.115±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated)
Aggregatzustand: Solid
pka: 4 · 4+-.0.23(Predicted)
Farbe: White to Off-White
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|

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen · 1 Eintrag

Beschreibung(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.