2-[2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoyl]piperidin-4-yl}formamido)acetamido]acetic acid

• ChemBase编号: 202710
• 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)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)NCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H36N4O7/c1-6-13(2)17(24-20(31)32-21(3,4)5)19(30)25-9-7-14(8-10-25)18(29)23-11-15(26)22-12-16(27)28/h13-14,17H,6-12H2,1-5H3,(H,22,26)(H,23,29)(H,24,31)(H,27,28)/t13?,17-/m0/s1
• InChIKey: XGWVNPFQLWWDGY-RUINGEJQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoyl]piperidin-4-yl}formamido)acetamido]acetic acid
• IUPAC传统名: [2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoyl]piperidin-4-yl}formamido)acetamido]acetic acid

登记号

• PubChem SID: 164258620
• PubChem CID: 16400312

理论计算性质

• Acid pKa: 3.624831
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.123005
• LogD (pH = 7.4): -3.5858145
• Log P: -0.25159636
• 摩尔折射率: 114.5714 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: Derivatives & analogs of Natural Compounds