(3S)-4-(benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acid

HCID 7017887CAS 30925-18-9

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1
InChIKey: LDRWTKQWSXGSTM-LBPRGKRZSA-N
Summenformel: C16H21NO6
Durchschnittliche Molmasse: 323,34 g/mol
Monoisotopische Masse: 323,13688739

Namen und Bezeichner

Bevorzugter Name: (3S)-4-(benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acid
IUPAC: (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
Englischer Name: Boc-L-aspartic acid 1-benzyl ester
Summenformel: C16H21NO6
Molmasse: 323.34

Namen und Synonyme

(3S)-4-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid(3S)-4-(benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acidRefChem:401433685-355-5Boc-Asp-OBzl30925-18-9Boc-L-aspartic acid 1-benzyl esterMFCD00065563N-Boc-L-aspartic Acid 1-Benzyl Ester(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acidBOC-L-ASPARTIC ACID ALPHA-BENZYL ESTER(S)-2-(tert-Butoxycarbonylamino)succinic acid benzyl ester

Weitere Namen anzeigen

BOC-ASPARTIC ACID-OBZLBoc-Asp-OBzl >=98.0% (TLC)(Tert-Butoxy)Carbonyl Asp-OBzlBoc-L-aspartate 1-benzyl esterBOC-L-ASPARTIC ACID-BENZYL ESTERBoc-L-spartic acid 1-benzyl ester

N-(tert-Butoxycarbonyl)-L-aspartic Acid 1-Benzyl Ester(S)-4-(benzyloxy)-3-((tert-butoxycarbonyl)amino)-4-oxobutanoic acidM03269Boc-L-aspartic acid a-benzyl esterBoc-L-Asp-OBzlL-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1-(phenylmethyl) ester1-Benzyl N-Boc-L-aspartate(3S)-3-[(tert-butoxy)carbonylamino]-3-[benzyloxycarbonyl]propanoic acid

Datenbank-Bezeichner

CAS: 30925-18-9
PubChem CID: 7017887
DTXSID: DTXSID90426912
EC Number: 685-355-5
Nikkaji: J934.891C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 102 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 9
Schwere Atome: 23
Formalladung: 0
Komplexität: 423

Physikochemische Eigenschaften

Schmelzpunkt: 95 · 95-97°C
Siedepunkt: 504.3 · 504.3±50.0 °C(Predicted)
Dichte: 1.219 · 1.219±0.06 g/cm3(Predicted)
Brechungsindex: -22.6 ° · -22.6 ° (C=1, MeOH)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Soluble in dichloromethane
pka: 4.09 · 4.09±0.19(Predicted)
Aggregatzustand: Powder
Farbe: White to off-white
BRN: 2481680 · 2481680
Major Application: peptide synthesis
InChI: 1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKey: LDRWTKQWSXGSTM-LBPRGKRZSA-N
SMILES: CC(C)(C)OC(=O)N[C@@H](CC(O)=O)C(=O)OCc1ccccc1
CAS Datenbank: 30925 · 30925-18-9(CAS DataBase Reference)

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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.