(R)-3-(benzyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acid

HCID 2733693CAS 47173-80-8

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)O
InChIKey: DMBKPDOAQVGTST-GFCCVEGCSA-N
Summenformel: C15H21NO5
Durchschnittliche Molmasse: 295,33 g/mol
Monoisotopische Masse: 295,14197277

Namen und Bezeichner

Bevorzugter Name: (R)-3-(benzyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acid
IUPAC: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoic acid
Englischer Name: Boc-D-Ser(Bzl)-OH
Summenformel: C15H21NO5
Molmasse: 295.33

Namen und Synonyme

(R)-3-(benzyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acidRefChem:407262827-299-8Boc-D-Ser(Bzl)-OH47173-80-8N-Boc-O-benzyl-D-serineBoc-O-benzyl-D-serineMFCD00038248O-Benzyl-N-(tert-butoxycarbonyl)-D-serine(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoic acidM06201(2R)-3-benzyloxy-2-(tert-butoxycarbonylamino)propanoic acid

Weitere Namen anzeigen

BOC-SER(BZL)-OHBOC-SER(BZL)BOC-D-SER(BZL)BOC-L-SER(BZL)-OHBOC-O-BENZYL-L-SERINET-BUTYLOXYCARBONYL-O-BENZYL-L-SERINEN-[(1,1-Dimethylethoxy)carbonyl]-O-(phenylmethyl)-D-serine

D-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-Boc-D-Ser(OBn)-OHo-benzyl-n-boc-d-serineN-(tert-Butyloxycarbonyl)-O-Benzyl-D-SerineSCHEMBL1132901N-a-t.-Boc-O-benzyl-D-serineDMBKPDOAQVGTST-GFCCVEGCSA-N(2R)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

Datenbank-Bezeichner

CAS: 47173-80-8
PubChem CID: 2733693
EC Number: 827-299-8
Nikkaji: J1.204.307D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 84,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 8
Schwere Atome: 21
Formalladung: 0
Komplexität: 344

Physikochemische Eigenschaften

Schmelzpunkt: 58 · 58-60 °C(lit.)
Siedepunkt: 437.02 °C · 437.02°C (rough estimate)
Dichte: 1.1454 · 1.1454 (rough estimate)
Brechungsindex: -20 ° · -20 ° (C=2, 80% EtOH)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: almost transparency in Methanol
pka: 3.53 · 3.53±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White
BRN: 2665080 · 2665080
Major Application: peptide synthesis
InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKey: DMBKPDOAQVGTST-GFCCVEGCSA-N
SMILES: C(O)(=O)[C@@H](COCC1=CC=CC=C1)NC(OC(C)(C)C)=O
CAS Datenbank: 47173 · 47173-80-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): 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 4 reports by companies from 4 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 4 reports by companies.；There are 3 notifications provided by 3 of 4 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.