2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanamido)-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 105071
• 分子式: C54H56N6O13
• 平均质量: 997.05484
• 单一同位素质量: 996.39053588
• SMILES: NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C54H56N6O13/c55-43(25-31-1-13-37(61)14-2-31)49(67)56-44(26-32-3-15-38(62)16-4-32)50(68)57-45(27-33-5-17-39(63)18-6-33)51(69)58-46(28-34-7-19-40(64)20-8-34)52(70)59-47(29-35-9-21-41(65)22-10-35)53(71)60-48(54(72)73)30-36-11-23-42(66)24-12-36/h1-24,43-48,61-66H,25-30,55H2,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,72,73)
• InChIKey: JUUZKZKBBSFAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanamido)-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: 2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanamido)-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanoic acid
• 别名: Hexa-L-tyrosine; Tyr-Tyr-Tyr-Tyr-Tyr-Tyr; TYR-TYR-TYR-TYR-TYR-TYR

登记号

• CAS号: 6934-38-9
• MDL号: MFCD00133897
• PubChem SID: 24899991; 162092519
• PubChem CID: 3645460

理论计算性质

• Acid pKa: 3.349365
• 质子受体: 14
• 质子供体: 13
• LogD (pH = 5.5): 2.590786
• LogD (pH = 7.4): 2.4210417
• Log P: 2.5868528
• 摩尔折射率: 266.5837 cm^3
• 极化性: 103.22101 Å^3
• 极化表面积: 330.2 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC); 90%
• 主要成分: Peptide content, >60%

详细说明

MP Biomedicals - 02158338

(Hexa-L-tyrosine)
Purity: 90%