3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase编号: 196709
• 分子式: C29H35NO6
• 平均质量: 493.5913
• 单一同位素质量: 493.24643785
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C29H35NO6/c1-17(2)15-23(30-28(33)36-29(5,6)7)27(32)34-24-14-13-21-18(3)22(16-20-11-9-8-10-12-20)26(31)35-25(21)19(24)4/h8-14,17,23H,15-16H2,1-7H3,(H,30,33)/t23-/m0/s1
• InChIKey: XKEDWVLUXONWEN-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC传统名: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

登记号

• PubChem SID: 164252619
• PubChem CID: 1749435

理论计算性质

• Acid pKa: 13.082644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.5682015
• LogD (pH = 7.4): 6.568201
• Log P: 6.5682015
• 摩尔折射率: 137.4575 cm^3
• 极化性: 53.644066 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds