2-[(3S)-N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid

• ChemBase编号: 5854
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: C(=O)(N(N)CC(=O)O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)CC(=O)N(CC(=O)O)N
• InChI: InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1
• InChIKey: JGMMFVVACJREFE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid
• IUPAC传统名: [(3S)-N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid
• 别名: [N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACETIC ACID

登记号

• PubChem SID: 160969281; 99444700
• PubChem CID: 46937133

理论计算性质

JChem

• Acid pKa: 3.7520154
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3535976
• LogD (pH = 7.4): -2.7795684
• Log P: 0.055267602
• 摩尔折射率: 103.0036 cm^3
• 极化性: 39.6609 Å^3
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.35
• LOG S: -4.12
• 溶解度: 2.91e-02 g/l

详细说明

DrugBank - DB08229

Drug information: experimental