(2S)-2-[(2,2-dimethyloxan-4-yl)formamido]-2-phenylacetic acid

• ChemBase编号: 219744
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: N(C(=O)C1CC(OCC1)(C)C)[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C16H21NO4/c1-16(2)10-12(8-9-21-16)14(18)17-13(15(19)20)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1
• InChIKey: GBFYKOUNVPMQMK-ABLWVSNPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2,2-dimethyloxan-4-yl)formamido]-2-phenylacetic acid
• IUPAC传统名: (S)-[(2,2-dimethyloxan-4-yl)formamido](phenyl)acetic acid

登记号

• PubChem SID: 164275654
• PubChem CID: 16409636

理论计算性质

• Acid pKa: 3.949124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1675553
• LogD (pH = 7.4): -1.4615728
• Log P: 1.725958
• 摩尔折射率: 77.6128 cm^3
• 极化性: 30.445354 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 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