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

• ChemBase编号: 212241
• 分子式: C24H41N3O8
• 平均质量: 499.59764
• 单一同位素质量: 499.28936529
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1)C(CC)C)OC(C)(C)C
• Canonical SMILES: CCC([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H41N3O8/c1-6-14(2)19(27-23(34)35-24(3,4)5)21(31)25-13-15-7-9-16(10-8-15)20(30)26-17(22(32)33)11-12-18(28)29/h14-17,19H,6-13H2,1-5H3,(H,25,31)(H,26,30)(H,27,34)(H,28,29)(H,32,33)/t14?,15-,16-,17-,19-/m0/s1
• InChIKey: XBVKXEYXICWOSC-RLPWBTOHSA-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-methylpentanamido]methyl}cyclohexyl]formamido}pentanedioic acid
• IUPAC传统名: (2S)-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanamido]methyl}cyclohexyl]formamido}pentanedioic acid

登记号

• PubChem SID: 164268151
• PubChem CID: 16404339

理论计算性质

• Acid pKa: 3.6700485
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.79866225
• LogD (pH = 7.4): -4.09239
• Log P: 2.1095414
• 摩尔折射率: 125.7585 cm^3
• 极化性: 49.716812 Å^3
• 极化表面积: 171.13 Å^2
• 可自由旋转的化学键: 14
• 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