(2S)-2-(((tert-butoxy)carbonyl)(methyl)amino)propanoic acid

HCID 7009590

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Grundinformationen

CAS: 16948-16-6
Standard-SMILES: C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIKey: VLHQXRIIQSTJCQ-LURJTMIESA-N
Summenformel: C9H17NO4
Durchschnittliche Molmasse: 203,24 g/mol

Namen und Bezeichner

Bevorzugter Name: (2S)-2-(((tert-butoxy)carbonyl)(methyl)amino)propanoic acid
IUPAC: (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
Englischer Name: BOC-N-Methyl-L-alanine
Summenformel: C9H17NO4
Molmasse: 203.24

Namen und Synonyme

16948-16-6(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid(2S)-2-(((tert-butoxy)carbonyl)(methyl)amino)propanoic acidRefChem:397956805-208-2Boc-N-methyl-L-alanineBoc-N-Me-Ala-OHMFCD00037242(S)-2-((tert-butoxycarbonyl)(methyl)amino)propanoic acidN-(tert-Butoxycarbonyl)-N-methyl-L-alanineBoc-MeAla-OHL-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-

Weitere Namen anzeigen

Boc-N-Me-AlaBoc-Lys(TFA)N-ALPHA-T-BUTYLOXYCARBONYL-N-ALPHA-METHYL-L-ALANINEN-[(1,1-DiMethylethoxy)carbonyl]-N-Methyl-L-alanineBoc-NaLBOC-L-MEALA-OHBOC-N-ME-ALANINEBOC-N-ME-S-ALA-OH

N-Boc-N-methyl-L-alanineBoc-N(Me)Ala-OHN-tert-Butoxycarbonyl-N-methylalanineBoc-N-methyl-(L)-alanine(2S)-2-[tert-Butoxycarbonyl(methyl)amino]propanoic acid(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acidM03254(S)-2-[(tert-Butoxycarbonyl)(methyl)amino]propanoic acid

Datenbank-Bezeichner

CAS: 16948-16-6
PubChem CID: 7009590
EC Number: 805-208-2
Nikkaji: J766.644F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 231

Physikochemische Eigenschaften

Schmelzpunkt: 88 · 88-92 °C
Siedepunkt: 296.3 · 296.3±19.0 °C(Predicted)
Dichte: 1.111 · 1.111±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.03 · 4.03±0.10(Predicted)
Farbe: White
BRN: 2366513 · 2366513
Major Application: peptide synthesis
InChI: InChI=1S/C9H17NO4/c1-6(7(11)12)10(5)8(13)14-9(2,3)4/h6H,1-5H3,(H,11,12)/t6-/m0/s1
InChIKey: VLHQXRIIQSTJCQ-LURJTMIESA-N
SMILES: C(O)(=O)[C@H](C)N(C(OC(C)(C)C)=O)C
CAS Datenbank: 16948 · 16948-16-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 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]

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.