benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate

• ChemBase编号: 6377
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: C(=O)(N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](C)C(=O)C)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)C)C)Cc1ccc(cc1)O)OCc1ccccc1
• InChI: InChI=1S/C21H24N2O5/c1-14(15(2)24)22-20(26)19(12-16-8-10-18(25)11-9-16)23-21(27)28-13-17-6-4-3-5-7-17/h3-11,14,19,25H,12-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,19-/m0/s1
• InChIKey: CLDDOKCDXBMMKZ-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate
• 别名: BENZOYL-TYROSINE-ALANINE-METHYL KETONE

登记号

• PubChem SID: 162103398
• PubChem CID: 46937178

理论计算性质

JChem

• Acid pKa: 9.503573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7297244
• LogD (pH = 7.4): 2.7263792
• Log P: 2.729767
• 摩尔折射率: 103.6257 cm^3
• 极化性: 40.29695 Å^3
• 极化表面积: 104.73 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: 2.47
• LOG S: -4.33
• 溶解度: 1.82e-02 g/l

详细说明

DrugBank - DB08775

Drug information: experimental