(3S)-3-amino-3-{[(2-methoxyphenyl)methyl][(3-methylphenyl)methyl]carbamoyl}propanoic acid

• ChemBase编号: 498320
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N(C(=O)[C@H](CC(=O)O)N)(Cc1c(OC)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)[C@H](CC(=O)O)N)Cc1cccc(c1)C
• InChI: InChI=1S/C20H24N2O4/c1-14-6-5-7-15(10-14)12-22(20(25)17(21)11-19(23)24)13-16-8-3-4-9-18(16)26-2/h3-10,17H,11-13,21H2,1-2H3,(H,23,24)/t17-/m0/s1
• InChIKey: DMZLZYOGILFDBZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-amino-3-{[(2-methoxyphenyl)methyl][(3-methylphenyl)methyl]carbamoyl}propanoic acid
• IUPAC传统名: (3S)-3-amino-3-{[(2-methoxyphenyl)methyl][(3-methylphenyl)methyl]carbamoyl}propanoic acid
• 别名: (3S)-3-amino-4-[(2-methoxybenzyl)(3-methylbenzyl)amino]-4-oxobutanoic acid

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.4536228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.040219292
• LogD (pH = 7.4): -0.06672536
• Log P: -0.038866594
• 摩尔折射率: 98.8779 cm^3
• 极化性: 38.49607 Å^3
• 极化表面积: 92.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.16
• 极化表面积: 92.86 Å^2