2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid

HCID 269698CAS 1178567-92-4

基本情報

標準SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: ZYJPUMXJBDHSIF-UHFFFAOYSA-N
分子式: C14H19NO4
平均分子量: 265.3 g/mol
単同位体質量: 265.13140809

名称と識別子

優先名称: 2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
IUPAC: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
英語名: Boc-DL-phenylalanine
分子式: C39H55N5O6
分子量: 689.9

名称と別名

4530-18-12-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-PHENYLPROPANOIC ACID2-(((tert-butoxy)carbonyl)amino)-3-phenylpropanoic acidRefChem:447141834-373-3Boc-Dl-Phe-OhBOC-DL-PhenylalanineN-Boc-DL-Phenylalanine1178567-92-42-(tert-butoxycarbonylamino)-3-phenylpropanoic acidMFCD005589692-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

名称をさらに表示

2-((tert-Butoxycarbonyl)amino)-3-phenylpropanoic acidN-(tert-Butoxycarbonyl)-L-phenylalanine-beta-13cN-(TERT-BUTOXYCARBONYL)-L-PHENYLALANINE-CARBOXY-13C84771-22-2n-t-boc-phenylalanineCBMicro_013775CBKinase1_000280CBKinase1_012680

データベース識別子

CAS: 1178567-92-4、13734-34-4、4530-18-1
PubChem CID: 269698
DTXSID: DTXSID90296718
ChEMBL: CHEMBL1721171
EC Number: 834-373-3
Nikkaji: J1.110.584J

物性

構造計算による物性

XLogP: 2.2
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: 19
形式電荷: 0
複雑度: 316

実験および物理化学的性質

Solubility35.3 [ug/mL] (The mean of the results at pH 7.4)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

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.