(2S)-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexyl]formamido}butanedioic acid

• ChemBase编号: 212662
• 分子式: C22H37N3O8
• 平均质量: 471.54448
• 单一同位素质量: 471.25806516
• SMILES: C(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)C(C)C)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H37N3O8/c1-12(2)17(25-21(32)33-22(3,4)5)19(29)23-11-13-6-8-14(9-7-13)18(28)24-15(20(30)31)10-16(26)27/h12-15,17H,6-11H2,1-5H3,(H,23,29)(H,24,28)(H,25,32)(H,26,27)(H,30,31)/t13-,14-,15-,17-/m0/s1
• InChIKey: WJAYKERDJIGNJG-JKQORVJESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexyl]formamido}butanedioic acid
• IUPAC传统名: (2S)-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanamido]methyl}cyclohexyl]formamido}butanedioic acid

登记号

• PubChem SID: 164268572
• PubChem CID: 16404585

理论计算性质

• Acid pKa: 3.7358322
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.67083
• LogD (pH = 7.4): -3.7850444
• Log P: 1.3763117
• 摩尔折射率: 116.4025 cm^3
• 极化性: 46.067642 Å^3
• 极化表面积: 171.13 Å^2
• 可自由旋转的化学键: 12
• 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