4-tert-Butylhydrogen-L-aspartat

4-tert-Butyl hydrogen L-aspartate

HCID 7010570CAS 3057-74-7

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)C[C@H](N)C(=O)O
InChIKey: MXWMFBYWXMXRPD-YFKPBYRVSA-N
Summenformel: C8H15NO4
Durchschnittliche Molmasse: 189,21 g/mol
Monoisotopische Masse: 189,10010796

Namen und Bezeichner

Bevorzugter Name: 4-tert-Butyl hydrogen L-aspartate
IUPAC: (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
Lokaler Name: 4-tert-Butylhydrogen-L-aspartat
Englischer Name: L-Aspartic acid 4-tert-butyl ester
Summenformel: C8H15NO4
Molmasse: 189.21

Namen und Synonyme

3057-74-74-tert-Butyl hydrogen L-aspartateDTXSID40184656EINECS 221-292-84-(1,1-Dimethylethyl) hydrogen L-aspartateRefChem:526765DTXCID80107147221-292-8L-Aspartic acid 4-tert-butyl esterH-Asp(OtBu)-OHMFCD00038577(S)-2-Amino-4-(tert-butoxy)-4-oxobutanoic acid

Weitere Namen anzeigen

L-Asp(OtBu)-OHH-L-ASP(OTBU)-OHAsp(OBut)H-ASP(OBUT)-OH3-Boc-L-Ala-OHASPARTIC ACID(OTBU)H-L-ASP(TBU)-OH H2OH-Asp(Obut)-OH ,≥98%

(2S)-2-amino-4-(tert-butoxy)-4-oxobutanoic acid4-tert-Butyl L-Aspartatel-aspartic acid, 4-(1,1-dimethylethyl) ester(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acidL-Aspartic acid 4-t-butyl ester(S)-2-amino-4-tert-butoxy-4-oxobutanoic acidM03010L-Aspartic acid 4-tert-butyl ester, >=98.0% (TLC)

Datenbank-Bezeichner

CAS: 3057-74-7
PubChem CID: 7010570
DTXSID: DTXSID40184656
UNII: X9KMG9QTL5
EC Number: 221-292-8
Nikkaji: J205.366G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,4
Polarare Oberfläche (TPSA): 89,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 5
Schwere Atome: 13
Formalladung: 0
Komplexität: 207

Physikochemische Eigenschaften

Schmelzpunkt: 220 °C · 220°C (dec.)
Siedepunkt: 318.7 · 318.7±37.0 °C(Predicted)
Dichte: 1.162 · 1.162±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Methanol (Slightly), Water (Slightly, Sonicated)
Aggregatzustand: Solid
pka: 2.19 · 2.19±0.23(Predicted)
Farbe: White to Off-White
BRN: 4671089 · 4671089
Stabilität: Hygroscopic
Major Application: peptide synthesis
InChI: InChI=1S/C8H15NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4,9H2,1-3H3,(H,11,12)/t5-/m0/s1
InChIKey: MXWMFBYWXMXRPD-YFKPBYRVSA-N
SMILES: C(O)(=O)[C@H](CC(OC(C)(C)C)=O)N
CAS Datenbank: 3057 · 3057-74-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): 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 2 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 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 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.