(2R)-3-(benzylsulfanyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}propanoic acid

• ChemBase编号: 213458
• 分子式: C26H28N2O7S
• 平均质量: 512.57472
• 单一同位素质量: 512.16172225
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C26H28N2O7S/c1-15-18-9-10-21(34-3)16(2)24(18)35-26(33)19(15)11-22(29)27-12-23(30)28-20(25(31)32)14-36-13-17-7-5-4-6-8-17/h4-10,20H,11-14H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/t20-/m0/s1
• InChIKey: MQFDATYEZBDMIM-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(benzylsulfanyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}propanoic acid
• IUPAC传统名: (2R)-3-(benzylsulfanyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]acetamido}propanoic acid

登记号

• PubChem SID: 164269368
• PubChem CID: 16405057

理论计算性质

• Acid pKa: 3.7968724
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.66761905
• LogD (pH = 7.4): -0.8909841
• Log P: 2.3728359
• 摩尔折射率: 135.0985 cm^3
• 极化性: 52.1986 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds