CAS 119479-32-2 2-{[(Tert-butoxy)carbonyl]amino}pent-4-enoic acid (HCID 5166119)

基本情報

CAS: 119479-32-2
標準SMILES: C=CCC(NC(=O)OC(C)(C)C)C(=O)O
InChIKey: BUPDPLXLAKNJMI-UHFFFAOYSA-N
分子式: C10H17NO4
平均分子量: 215.25 g/mol
単同位体質量: 215.11575802

名称と識別子

優先名称: 2-{[(Tert-butoxy)carbonyl]amino}pent-4-enoic acid
IUPAC: 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
現地名: 2-((TERT-ブチルトキシカルボニル)アミノ)ペント-4-エン酸
英語名: 2-(Tert-Butoxycarbonylamino)Pent-4-Enoic Acid
分子式: C10H17NO4
分子量: 215.25

名称と別名

2-{[(tert-butoxy)carbonyl]amino}pent-4-enoic acid2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acidRefChem:447187845-933-1119479-32-22-((tert-Butoxycarbonyl)amino)pent-4-enoic acid2-(TERT-BUTOXYCARBONYLAMINO)PENT-4-ENOIC ACID4-Pentenoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-2-(Boc-amino)-4-pentenoic acidMFCD026824452-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic Acid2-((tert-Butoxycarbonyl)amino)pent-4-enoicacid

名称をさらに表示

2-((TERT-ブチルトキシカルボニル)アミノ)ペント-4-エン酸Boc-DL-Allylglycine2-Boc-AMino-4-pentenoic acidN-tert-Butoxycarbonyl-dl-allylglycine2-tertbutyloxycarbonylamino-4-pentyleneacid2-((tert-butyloxycarbonyl)amino)-4-pentenoic acid

2-[(tert-butoxycarbonyl)amino]pent-4-enoic acidBoc-D-Allylglycine.DCHABoc-l-beta-algL-Boc-Allylglycine2-(BOC-AMINO)PENT-4-ENOIC ACIDBoc-DL-Allyl-Gly-OHSCHEMBL212773DTXSID10409080

物性

構造計算による物性

XLogP: 1.7
極性表面積: 75.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 6
重原子数: 15
形式電荷: 0
複雑度: 255

物理化学的性質

融点: 109 °C · 109 °C(Solv: dichloromethane (75-09-2); pentane (109-66-0))
沸点: 352 · 352.0±35.0 °C(Predicted)
比重(密度): 1.097 · 1.097±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 3.83 · 3.83±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.