3-((tert-Butoxycarbonyl)amino)-2-methylpropanoic acid

HCID 4192640

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Grundinformationen

CAS: 16948-10-0
Standard-SMILES: CC(CNC(=O)OC(C)(C)C)C(=O)O
InChIKey: GDQRNRYMFXDGMS-UHFFFAOYSA-N
Summenformel: C9H17NO4
Durchschnittliche Molmasse: 203,24 g/mol
Monoisotopische Masse: 203,11575802

Namen und Bezeichner

Bevorzugter Name: 3-((tert-Butoxycarbonyl)amino)-2-methylpropanoic acid
IUPAC: 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Englischer Name: Boc-DL-3-Aminoisobutyric acid
Summenformel: C9H17NO4
Molmasse: 203.24

Namen und Synonyme

16948-10-03-((tert-Butoxycarbonyl)amino)-2-methylpropanoic acid3-[(tert-butoxycarbonyl)amino]-2-methylpropanoic acidDTXSID70400614RefChem:273055DTXCID70351470801-159-6Boc-DL-3-Aminoisobutyric acidboc-dL-beta-aib-OHMFCD020941372-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid3-(Tert-butoxycarbonylamino)-2-methylpropionic acid

Weitere Namen anzeigen

REF DUPL: Boc-DL-3-Aminoisobutyric acid3-(tert-butoxycarbonyl)-2-methylpropanoic acid3-((tert-Butoxycarbonyl)amino)-2-methylpropanoicN-((tert-Butoxy)carbonyl)-DL-3-aminoisobutyric acid3-(tert-butoxycarbonylamino)-2-methylpropanoic acidBoc-DL-3-AMinoisobutyric acid Boc-DL-3-AMinoisobutyric acidPropanoic acid, 3-[[(1,1-diMethylethoxy)carbonyl]aMino]-2-Methyl-, (±)-

3-(BOC-AMINO)-2-METHYLPROPANOIC ACID3-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoic acidAB17479DS-15269SY101744(S)-3-TERT-BUTOXYCARBONYLAMINO-2-METHYL-PROPIONIC ACID(R)-3-TERT-BUTOXYCARBONYLAMINO-2-METHYL-PROPIONIC ACIDSY032115

Datenbank-Bezeichner

CAS: 16948-10-0
PubChem CID: 4192640
DTXSID: DTXSID70400614
EC Number: 801-159-6
Nikkaji: J1.633.809E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 75,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 14
Formalladung: 0
Komplexität: 219

Physikochemische Eigenschaften

Schmelzpunkt: 89 · 89-90℃ (ethyl ether pentane )
Siedepunkt: 339.5 · 339.5±25.0 °C(Predicted)
Dichte: 1.101 · 1.101±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: 2 · 2-8°C
pka: 4.53 · 4.53±0.10(Predicted)
Aggregatzustand: crystalline powder
Farbe: White

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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.；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.