N2-[(tert-Butoxy)carbonyl]-L-asparagin

N2-((tert-Butoxy)carbonyl)-L-asparagine

HCID 82035CAS 7536-55-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: FYYSQDHBALBGHX-YFKPBYRVSA-N
Summenformel: C9H16N2O5
Durchschnittliche Molmasse: 232,23 g/mol
Monoisotopische Masse: 232,10592161

Überblick

N(alpha)-t-butoxycarbonyl-L-asparagine is the Nalpha-t-butoxycarbonyl derivative of L-asparagine.

Namen und Bezeichner

Bevorzugter Name: N2-((tert-Butoxy)carbonyl)-L-asparagine
IUPAC: (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
Lokaler Name: N2-[(tert-Butoxy)carbonyl]-L-asparagin
Englischer Name: BOC-L-Asparagine
Summenformel: C9H16N2O5
Molmasse: 232.23

Namen und Synonyme

L-Asparagine, N2-[(1,1-dimethylethoxy)carbonyl]-N2-((tert-Butoxy)carbonyl)-L-asparagineDTXSID80884401L-Asparagine, N2-((1,1-dimethylethoxy)carbonyl)-N2-[(tert-butoxy)carbonyl]-L-asparagineRefChem:831514DTXCID701023842231-405-2Boc-Asn-OH7536-55-2Boc-L-asparagineBoc-Asn

Weitere Namen anzeigen

Nα-(tert-Butoxycarbonyl)-L-asparagineNαBOC-L-ASN15381_FLUKA-Boc-Nω-Boc-N-βNα-BOC-L-Asn

tert-ButoxycarbonylasparagineN-(tert-Butoxycarbonyl)-L-asparagineN-alpha-Boc-L-asparagineMFCD00038152Boc-L-Asn-OHNalpha-Boc-L-asparaginetert-Butoxycarbonyl-L-asparagineN-(tert-Butoxycarbonyl)asparagine

Datenbank-Bezeichner

CAS: 7536-55-2
PubChem CID: 82035
DTXSID: DTXSID80884401
ChEMBL: CHEMBL1222167
ChEBI: CHEBI:3146
EC Number: 231-405-2
Nikkaji: J307.866C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,6
Polarare Oberfläche (TPSA): 119 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 6
Schwere Atome: 16
Formalladung: 0
Komplexität: 295

Physikochemische Eigenschaften

Schmelzpunkt: 175 °C · 175 °C (dec.)(lit.)
Siedepunkt: 374.39 °C · 374.39°C (rough estimate)
Dichte: 1.2896 · 1.2896 (rough estimate)
Brechungsindex: -7 ° · -7 ° (C=1, DMF)
Flammpunkt: 245 °C · 245°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: almost transparency in N,N-DMF
Aggregatzustand: Powder or Crystalline Powder
pka: 3.79 · 3.79±0.10(Predicted)
Farbe: White
BRN: 1977963 · 1977963
Major Application: peptide synthesis
InChI: InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1
InChIKey: FYYSQDHBALBGHX-YFKPBYRVSA-N
SMILES: C(O)(=O)[C@H](CC(N)=O)NC(OC(C)(C)C)=O
CAS Datenbank: 7536 · 7536-55-2(CAS DataBase Reference)
EPA chemische Informationen: 2 · L-Asparagine, N2-[(1,1-dimethylethoxy)carbonyl]- (7536-55-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 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]

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.