Monomethyl auristatin E intermediate-9

HCID 10249994CAS 120205-58-5

基本情報

標準SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCc1ccccc1
InChIKey: PCUHBNWYHLQSBO-HQRMLTQVSA-N
分子式: C22H35NO5
平均分子量: 393.5 g/mol

名称と識別子

優先名称: Monomethyl auristatin E intermediate-9
IUPAC: tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate

名称と別名

Monomethyl auristatin E intermediate-9120205-58-5(3R,4S,5S)-tert-butyl 4-(((benzyloxy)carbonyl)(methyl)amino)-3-methoxy-5-methylheptanoatetert-Butyl (3R,4S,5S)-4-(((benzyloxy)carbonyl)(methyl)amino)-3-methoxy-5-methylheptanoatetert-butyl (3R,4S,5S)-4-{[(benzyloxy)carbonyl](methyl)amino}-3-methoxy-5-methylheptanoateSCHEMBL17480086HY-78903CS-0009820G76842F551618tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate

データベース識別子

CAS: 120205-58-5
PubChem CID: 10249994
EC Number: 808-462-2

物性

構造計算による物性

XLogP: 4.1
極性表面積: 65.1 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 12
重原子数: 28
形式電荷: 0
複雑度: 482

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)