ethyl 2-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-4-methylpentanamido)acetate hydrochloride

• ChemBase编号: 184295
• 分子式: C24H38ClN5O7
• 平均质量: 544.04082
• 单一同位素质量: 543.24597626
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)NC(C(=O)NCC(=O)OCC)CC(C)C)C)C(Cc1ccc(cc1)O)N.Cl
• Canonical SMILES: CCOC(=O)CNC(=O)C(NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)O)N)C)CC(C)C.Cl
• InChI: InChI=1S/C24H37N5O7.ClH/c1-5-36-21(32)13-27-24(35)19(10-14(2)3)29-20(31)12-26-22(33)15(4)28-23(34)18(25)11-16-6-8-17(30)9-7-16;/h6-9,14-15,18-19,30H,5,10-13,25H2,1-4H3,(H,26,33)(H,27,35)(H,28,34)(H,29,31);1H/t15-,18?,19?;/m0./s1
• InChIKey: RJPXYJQBEZVNFG-HGUMQJKYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-4-methylpentanamido)acetate hydrochloride
• IUPAC传统名: ethyl 2-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-4-methylpentanamido)acetate hydrochloride

登记号

• PubChem SID: 164240205
• PubChem CID: 52993361

理论计算性质

• Acid pKa: 9.509222
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -2.9250038
• LogD (pH = 7.4): -1.2542048
• Log P: -0.89312035
• 摩尔折射率: 130.4903 cm^3
• 极化性: 51.31696 Å^3
• 极化表面积: 188.95 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds