(3S)-3-amino-3-{ethyl[2-(3-methylphenoxy)ethyl]carbamoyl}propanoic acid

• ChemBase编号: 365869
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: C(=O)([C@H](CC(=O)O)N)N(CCOc1cc(ccc1)C)CC
• Canonical SMILES: CCN(C(=O)[C@H](CC(=O)O)N)CCOc1cccc(c1)C
• InChI: InChI=1S/C15H22N2O4/c1-3-17(15(20)13(16)10-14(18)19)7-8-21-12-6-4-5-11(2)9-12/h4-6,9,13H,3,7-8,10,16H2,1-2H3,(H,18,19)/t13-/m0/s1
• InChIKey: BJORITRFVJFHPT-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-amino-3-{ethyl[2-(3-methylphenoxy)ethyl]carbamoyl}propanoic acid
• IUPAC传统名: (3S)-3-amino-3-{ethyl[2-(3-methylphenoxy)ethyl]carbamoyl}propanoic acid
• 别名: (3S)-3-amino-4-{ethyl[2-(3-methylphenoxy)ethyl]amino}-4-oxobutanoic acid

理论计算性质

JChem

• Acid pKa: 3.5284176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3309786
• LogD (pH = 7.4): -1.3568455
• Log P: -1.3292137
• 摩尔折射率: 78.4903 cm^3
• 极化性: 30.773966 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.42
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 8