(2S)-2-{[(2,4-dimethoxyphenyl)carbamoyl]amino}-4-methylpentanoic acid

• ChemBase编号: 214037
• 分子式: C15H22N2O5
• 平均质量: 310.34558
• 单一同位素质量: 310.15287181
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C15H22N2O5/c1-9(2)7-12(14(18)19)17-15(20)16-11-6-5-10(21-3)8-13(11)22-4/h5-6,8-9,12H,7H2,1-4H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
• InChIKey: NZMKKKWZVUJWDB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(2,4-dimethoxyphenyl)carbamoyl]amino}-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-{[(2,4-dimethoxyphenyl)carbamoyl]amino}-4-methylpentanoic acid

登记号

• PubChem SID: 164269947
• PubChem CID: 945339

理论计算性质

• Acid pKa: 3.5058796
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.100580506
• LogD (pH = 7.4): -1.2870243
• Log P: 2.086602
• 摩尔折射率: 81.6729 cm^3
• 极化性: 31.170364 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 7
• 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