(2S)-2-({4-[2-({[(1R)-1-carboxy-2-phenylethyl]carbamoyl}amino)ethyl]piperazine-1-carbonyl}amino)-3-phenylpropanoic acid

• ChemBase编号: 214155
• 分子式: C26H33N5O6
• 平均质量: 511.57012
• 单一同位素质量: 511.2430838
• SMILES: C(=O)(N1CCN(CC1)CCNC(=O)N[C@@H](C(=O)O)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccccc1)NCCN1CCN(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C26H33N5O6/c32-23(33)21(17-19-7-3-1-4-8-19)28-25(36)27-11-12-30-13-15-31(16-14-30)26(37)29-22(24(34)35)18-20-9-5-2-6-10-20/h1-10,21-22H,11-18H2,(H,29,37)(H,32,33)(H,34,35)(H2,27,28,36)/t21-,22+/m1/s1
• InChIKey: YHOKQRGLHNWHOM-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({4-[2-({[(1R)-1-carboxy-2-phenylethyl]carbamoyl}amino)ethyl]piperazine-1-carbonyl}amino)-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-{4-[2-({[(1R)-1-carboxy-2-phenylethyl]carbamoyl}amino)ethyl]piperazine-1-carbonylamino}-3-phenylpropanoic acid

登记号

• PubChem SID: 164270065
• PubChem CID: 16405288

理论计算性质

• Acid pKa: 3.3842537
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.5754564
• LogD (pH = 7.4): -5.0593076
• Log P: -1.322682
• 摩尔折射率: 135.2448 cm^3
• 极化性: 52.282623 Å^3
• 极化表面积: 151.31 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds