5-Benzyl-N-[(1,1-dimethylethoxy)carbonyl]-L-glutamat

L-Glutamic acid, N-((1,1-dimethylethoxy)carbonyl)-, 5-(phenylmethyl) ester

HCID 83589CAS 13574-13-5

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
InChIKey: AJDUMMXHVCMISJ-ZDUSSCGKSA-N
Summenformel: C17H23NO6
Durchschnittliche Molmasse: 337,4 g/mol
Monoisotopische Masse: 337,15253745

Namen und Bezeichner

Bevorzugter Name: L-Glutamic acid, N-((1,1-dimethylethoxy)carbonyl)-, 5-(phenylmethyl) ester
IUPAC: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoic acid
Lokaler Name: 5-Benzyl-N-[(1,1-dimethylethoxy)carbonyl]-L-glutamat
Englischer Name: Boc-L-Glutamic acid 5-benzylester
Summenformel: C17H23NO6
Molmasse: 337.37

Namen und Synonyme

L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 5-(phenylmethyl) esterEINECS 237-007-5DTXSID40883495L-Glutamic acid, N-((1,1-dimethylethoxy)carbonyl)-, 5-(phenylmethyl) esterN-((1,1-Dimethylethoxy)carbonyl)-L-glutamic acid, 5-(phenylmethyl) ester5-Benzyl N-((1,1-dimethylethoxy)carbonyl)-L-glutamate5-Benzyl N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate5-(Phenylmethyl) hydrogen N-((1,1-dimethylethoxy)carbonyl)-L-glutamate5-(Phenylmethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamateN-[(1,1-Dimethylethoxy)carbonyl]-L-glutamic acid, 5-(phenylmethyl) esterRefChem:796305DTXCID201023023

Weitere Namen anzeigen

(S)-5-(benzyloxy)-2-((tert-butoxycarbonyl)aMino)-5-oxopentanoic acidBOC-L-GLU(OBZL)-OHBoc-Glu(Bzl)-OHBOC-CLU(OBZL)-OHBOC-L-GLU(BZL)-OHBoc-Glu(Obzl)-OH ,98%BOC-GLUTAMIC ACID(OBZL)-OHBOC-L-GLUTAMIC ACID (OBZL)

237-007-5Boc-Glu(OBzl)-OH13574-13-5Boc-L-glutamic acid 5-benzyl esterMFCD00065569Boc-L-Glutamic acid 5-benzylester5-Benzyl N-(tert-Butoxycarbonyl)-L-glutamate5-Benzyl N-Boc-L-glutamate

Datenbank-Bezeichner

CAS: 13574-13-5
PubChem CID: 83589
DTXSID: DTXSID40883495
UNII: B2P5A7TY2H
EC Number: 237-007-5
Nikkaji: J239.028K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 102 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 10
Schwere Atome: 24
Formalladung: 0
Komplexität: 437

Physikochemische Eigenschaften

Schmelzpunkt: 69 · 69-71 °C
Siedepunkt: 473.68 °C · 473.68°C (rough estimate)
Dichte: 1.1452 · 1.1452 (rough estimate)
Brechungsindex: -16.5 ° · -16.5 ° (C=2, DMF)
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in N,N- Dimethyl formamide.
pka: 3.81 · 3.81±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 2226572 · 2226572
Major Application: peptide synthesis
InChI: 1S/C17H23NO6/c1-17(2,3)24-16(22)18-13(15(20)21)9-10-14(19)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-/m0/s1
InChIKey: AJDUMMXHVCMISJ-ZDUSSCGKSA-N
SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(O)=O
CAS Datenbank: 13574 · 13574-13-5(CAS DataBase Reference)
EPA chemische Informationen: L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 5-(phenylmethyl) ester (13574-13-5)
CAS Number Unlabeled: 56 · 56-86-0

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.；There is 1 notification provided by 1 of 3 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.