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

HCID 7018726CAS 100564-78-1

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: MCODLPJUFHPVQP-LBPRGKRZSA-N
Summenformel: C15H21NO4
Durchschnittliche Molmasse: 279,33 g/mol
Monoisotopische Masse: 279,14705815

Namen und Bezeichner

Bevorzugter Name: (2S)-2-(((tert-butoxy)carbonyl)amino)-4-phenylbutanoic acid
IUPAC: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
Englischer Name: Boc-L-homophenylalanine
Summenformel: C15H21NO4
Molmasse: 279.33

Namen und Synonyme

(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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 75,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 7
Schwere Atome: 20
Formalladung: 0
Komplexität: 329

Physikochemische Eigenschaften

Schmelzpunkt: 76 · 76-80 °C
Siedepunkt: 439.6 · 439.6±38.0 °C(Predicted)
Dichte: 1.139 · 1.139
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in methanol.
pka: 3.95 · 3.95±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 3653506 · 3653506
Major Application: peptide synthesis
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|
CAS Datenbank: 100564 · 100564-78-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (25%)

Sicherheitsdaten

F: 3-10
wgk: 3
hs_code: 29242990
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenN-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.