2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-3-phenylpropanamido]-4-methylpentanoic acid

• ChemBase编号: 103779
• 分子式: C29H39N5O7
• 平均质量: 569.64926
• 单一同位素质量: 569.28494861
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1)C)N
• InChI: InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)
• InChIKey: ZHUJMSMQIPIPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-3-phenylpropanamido]-4-methylpentanoic acid
• IUPAC传统名: 2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-3-phenylpropanamido]-4-methylpentanoic acid; dadle
• 别名: Tyr-D-Ala-Gly-Phe-Leu; [D-Ala^2,Leu^5]-ENKEPHALIN; [D-Ala2]-Leucine enkephalin

登记号

• CAS号: 64963-01-5
• EC号: 265-291-0
• MDL号: MFCD00076409
• PubChem SID: 24894597; 162091351
• PubChem CID: 44568

理论计算性质

• Acid pKa: 3.7021072
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -1.2937511
• LogD (pH = 7.4): -1.4437784
• Log P: -1.2950686
• 摩尔折射率: 150.0855 cm^3
• 极化性: 58.771305 Å^3
• 极化表面积: 199.95 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

Sigma Aldrich - E5008

Amino Acid Sequence
Tyr-Ala-Gly-Phe-Leu
Other Notes
Potent, long-acting Leu-enkephalin analog that is resistant to enzymatic degradation

参考文献

• Pert, C., Science, 194: 330 (1976).