2-[2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidin-4-yl}formamido)acetamido]acetic acid

• ChemBase编号: 202941
• 分子式: C21H36N4O7
• 平均质量: 456.53314
• 单一同位素质量: 456.25839951
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)NCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H36N4O7/c1-13(2)10-15(24-20(31)32-21(3,4)5)19(30)25-8-6-14(7-9-25)18(29)23-11-16(26)22-12-17(27)28/h13-15H,6-12H2,1-5H3,(H,22,26)(H,23,29)(H,24,31)(H,27,28)/t15-/m0/s1
• InChIKey: GBLJEXYDOFZLFJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidin-4-yl}formamido)acetamido]acetic acid
• IUPAC传统名: [2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoyl]piperidin-4-yl}formamido)acetamido]acetic acid

登记号

• PubChem SID: 164258851
• PubChem CID: 16400449

理论计算性质

• Acid pKa: 3.624831
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.2009585
• LogD (pH = 7.4): -3.6637688
• Log P: -0.3295501
• 摩尔折射率: 114.6484 cm^3
• 极化性: 44.899063 Å^3
• 极化表面积: 154.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds