(2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-4-methylpentanoic acid

• ChemBase编号: 198940
• 分子式: C22H37N3O6
• 平均质量: 439.54568
• 单一同位素质量: 439.26823592
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)CC(C)C)CC2)CCC1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H37N3O6/c1-14(2)13-16(20(28)29)23-18(26)15-8-11-24(12-9-15)19(27)17-7-6-10-25(17)21(30)31-22(3,4)5/h14-17H,6-13H2,1-5H3,(H,23,26)(H,28,29)/t16-,17-/m0/s1
• InChIKey: JFPKRMBOMUPSRN-IRXDYDNUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254850
• PubChem CID: 16399294

理论计算性质

• Acid pKa: 3.940577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0505321
• LogD (pH = 7.4): -1.5750037
• Log P: 1.617163
• 摩尔折射率: 114.0279 cm^3
• 极化性: 44.72463 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 8
• 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