(2S,3R)-2-[2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylpentanoic acid

• ChemBase编号: 204754
• 分子式: C27H34N2O7
• 平均质量: 498.56806
• 单一同位素质量: 498.23660144
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)C
• InChI: InChI=1S/C27H34N2O7/c1-8-13(2)22(25(32)33)29-21(31)11-28-20(30)10-17-14(3)16-9-18-19(27(5,6)7)12-35-23(18)15(4)24(16)36-26(17)34/h9,12-13,22H,8,10-11H2,1-7H3,(H,28,30)(H,29,31)(H,32,33)/t13-,22+/m1/s1
• InChIKey: KPBNLWRXQVBBEI-DMZKTXOQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-[2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-[2-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylpentanoic acid

登记号

• PubChem SID: 164260664
• PubChem CID: 1770261

理论计算性质

• Acid pKa: 3.8737924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8795286
• LogD (pH = 7.4): 0.28355727
• Log P: 3.5104942
• 摩尔折射率: 132.6998 cm^3
• 极化性: 52.341434 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 9
• 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