(2S)-2-(((tert-butoxy)carbonyl)amino)-2-phenylacetic acid

HCID 11010409

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Grundinformationen

CAS: 2900-27-8
Standard-SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: HOBFSNNENNQQIU-JTQLQIEISA-N
Summenformel: C13H17NO4
Durchschnittliche Molmasse: 251,28 g/mol
Monoisotopische Masse: 251,11575802

Namen und Bezeichner

Bevorzugter Name: (2S)-2-(((tert-butoxy)carbonyl)amino)-2-phenylacetic acid
IUPAC: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid
Englischer Name: Boc-D-Phg-OH
Summenformel: C13H17NO4
Molmasse: 251.28

Namen und Synonyme

(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid(2S)-2-(((tert-butoxy)carbonyl)amino)-2-phenylacetic acidRefChem:397964691-414-6Boc-Phg-OH2900-27-8(S)-2-((tert-Butoxycarbonyl)amino)-2-phenylacetic acidBoc-L-Phg-OHN-BOC-L-ALPHA-PHENYLGLYCINEMFCD00065588Boc-L-alpha-phenylglycineN-(tert-Butoxycarbonyl)-L-2-phenylglycine

Weitere Namen anzeigen

BOC-D-PHGRARECHEM EM WB 0178BOC-D-(PHENYL)GLY-OHBOC-D-A-PHENYLGLYCINEN-BOC-D-PHENYLGLYCINEBoc-L-α-phenylglycineBoc-L-phenylglycine99%

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acidM03228(S)-2-(tert-butoxycarbonylamino)-2-phenylacetic acid(2S)-2-(tert-butoxycarbonylamino)-2-phenyl-acetic acidBoc-Phg-OH, >=99.0% (T)B3211Boc-D-alpha-phenylglycine(S)-BOC-L-PHENYLGLYCINE

Datenbank-Bezeichner

CAS: 2900-27-8
PubChem CID: 11010409
DTXSID: DTXSID30451804
ChEMBL: CHEMBL5022501
EC Number: 691-414-6
Nikkaji: J494.141A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 75,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 18
Formalladung: 0
Komplexität: 303

Physikochemische Eigenschaften

Schmelzpunkt: 88 · 88-91 °C
Siedepunkt: 407.2 · 407.2±38.0 °C(Predicted)
Dichte: 1.182 · 1.182±0.06 g/cm3(Predicted)
Brechungsindex: 142 ° · 142 ° (C=1, EtOH)
storage temp.: 2 · Sealed in dry,2-8°C
Wasserlöslichkeit: Insoluble in water
Löslichkeit: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
Aggregatzustand: powder to crystal
pka: 3.51 · 3.51±0.10(Predicted)
Farbe: White to Almost white
BRN: 3592362 · 3592362
Major Application: peptide synthesis
InChI: InChI=1/C13H17NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)/t10-/s3
InChIKey: HOBFSNNENNQQIU-JQHDBZEONA-N
SMILES: [C@H](C1C=CC=CC=1)(C(=O)O)NC(=O)OC(C)(C)C |&1:0,r|
CAS Datenbank: 2900 · 2900-27-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Warning

H315 (50%): 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.