N-(tert-Butoxycarbonyl)-4-cyano-L-phenylalanine

HCID 7020841CAS 131724-45-3

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)O
InChIKey: RMBLTLXJGNILPG-LBPRGKRZSA-N
Summenformel: C15H18N2O4
Durchschnittliche Molmasse: 290,31 g/mol
Monoisotopische Masse: 290,12665706

Namen und Bezeichner

Bevorzugter Name: N-(tert-Butoxycarbonyl)-4-cyano-L-phenylalanine
IUPAC: (2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Englischer Name: (S)-N-Boc-4-Cyanophenylalanine
Summenformel: C15H18N2O4
Molmasse: 290.31

Namen und Synonyme

N-(tert-Butoxycarbonyl)-4-cyano-L-phenylalanine4-Cyano-N-((1,1-dimethylethoxy)carbonyl)-L-phenylalanine4-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanineRefChem:828680603-503-9131724-45-3Boc-Phe(4-CN)-OHBoc-L-4-CyanophenylalanineBoc-4-cyano-L-phenylalanine(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-cyanophenyl)propanoic acid(S)-N-Boc-4-CyanophenylalanineMFCD00672526

Weitere Namen anzeigen

BOC-L-PHE(4-CN)BOC-PHE(P-CN)-OHBoc-L-4-CN-Phe-OHBOC-L-PHE(4-CN)-OHRARECHEM BK PT 0158BOC-P-CYANO-L-PHE-OH

N-Boc-4-cyano-L-phenylalanineBoc-4-cyano-Phe-OH(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidL-Phenylalanine, 4-cyano-N-[(1,1-dimethylethoxy)carbonyl]-(2S)-2-(tert-butoxycarbonylamino)-3-(4-cyanophenyl)propanoic acid(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-cyanophenyl)propanoic acidBoc-L-4-CyanopheN-Boc-4-cyanophenylalanine

Datenbank-Bezeichner

CAS: 131724-45-3
PubChem CID: 7020841
DTXSID: DTXSID70427301
ChEMBL: CHEMBL5305931
EC Number: 603-503-9
Nikkaji: J2.644.559K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 99,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 6
Schwere Atome: 21
Formalladung: 0
Komplexität: 425

Physikochemische Eigenschaften

Schmelzpunkt: 152.3 °C · 152.3 °C
Siedepunkt: 432.4 °C · 432.4°C (rough estimate)
Dichte: 1.1611 · 1.1611 (rough estimate)
Brechungsindex: 1.628 · 1.6280 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 3.73 · 3.73±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White
BRN: 7715793 · 7715793
Major Application: peptide synthesis
InChI: 1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey: RMBLTLXJGNILPG-LBPRGKRZSA-N
SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)C#N)C(O)=O
CAS Datenbank: 131724 · 131724-45-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.