Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate

HCID 4459028

ノート反応

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基本情報

CAS: 188576-13-8
標準SMILES: COC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIKey: NQIFXJSLCUJHBB-UHFFFAOYSA-N
分子式: C15H21NO5
平均分子量: 295.33 g/mol
単同位体質量: 295.14197277

名称と識別子

優先名称: Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate
IUPAC: methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
英語名: methyl(tert-butoxycarbonyl)-L-tyrosinate
分子式: C15H21NO5
分子量: 295.33

名称と別名

Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoateMETHYL 2-[(TERT-BUTOXYCARBONYL)AMINO]-3-(4-HYDROXYPHENYL)PROPANOATERefChem:813114819-333-5methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate188576-13-8methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoateSCHEMBL539575SCHEMBL30374091Boc-D-Tyr-OMe;(R)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoateNQIFXJSLCUJHBB-UHFFFAOYSA-NDTXSID201347386

名称をさらに表示

EOS-61364methyl(tert-butoxycarbonyl)-L-tyrosinateTyrosine, N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester

MFCD13195907Methyl (tert-butoxycarbonyl)tyrosinateAKOS005216873AKOS032947436SB44185PD195996SY523448EN300-53583

データベース識別子

CAS: 188576-13-8
PubChem CID: 4459028
DTXSID: DTXSID201347386
EC Number: 819-333-5
Nikkaji: J1.868.983I

物性

構造計算による物性

XLogP: 1.7
極性表面積: 84.9 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 7
重原子数: 21
形式電荷: 0
複雑度: 356

物理化学的性質

沸点: 452.7 · 452.7±40.0 °C(Predicted)
比重(密度): 1.169 · 1.169±0.06 g/cm3(Predicted)
酸解離定数(Pka): 9.75 · 9.75±0.15(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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)

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