methyl (2S)-2-{2-[(3,5-dimethylphenyl)carbamoyl]acetamido}-4-methylpentanoate

• ChemBase编号: 314984
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CC(=O)Nc1cc(C)cc(c1)C)CC(C)C
• InChI: InChI=1S/C18H26N2O4/c1-11(2)6-15(18(23)24-5)20-17(22)10-16(21)19-14-8-12(3)7-13(4)9-14/h7-9,11,15H,6,10H2,1-5H3,(H,19,21)(H,20,22)/t15-/m0/s1
• InChIKey: HSPNWKTUIXSLOU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{2-[(3,5-dimethylphenyl)carbamoyl]acetamido}-4-methylpentanoate
• IUPAC传统名: methyl (2S)-2-{2-[(3,5-dimethylphenyl)carbamoyl]acetamido}-4-methylpentanoate
• 别名: methyl (2S)-2-({3-[(3,5-dimethylphenyl)amino]-3-oxopropanoyl}amino)-4-methylpentanoate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.410976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9935126
• LogD (pH = 7.4): 2.9935088
• Log P: 2.9935126
• 摩尔折射率: 93.0876 cm^3
• 极化性: 35.462135 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.62
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8