benzyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl}-3-methylbutyl]carbamate

• ChemBase编号: 5214
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: O=C(OCc1ccccc1)N[C@@H](CC(C)C)C(=O)N[C@H]([C@@H](O)C)Cc1ccc(O)cc1
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H]([C@@H](O)C)Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1
• InChIKey: ZUWYQZGBCBSHFK-HSQYWUDLSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl}-3-methylbutyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl}-3-methylbutyl]carbamate
• 别名: N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE

登记号

• PubChem SID: 160968643; 99444042
• PubChem CID: 6857710

理论计算性质

JChem

• Acid pKa: 9.504217
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.7505095
• LogD (pH = 7.4): 3.747169
• Log P: 3.7505522
• 摩尔折射率: 118.2996 cm^3
• 极化性: 46.35518 Å^3
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.51
• LOG S: -4.7
• 溶解度: 8.46e-03 g/l

详细说明

DrugBank - DB07571

Drug information: experimental