(2S)-2-benzyl-N-hydroxy-N'-[(1S)-1-({[(4-nitrophenyl)carbamoyl]methyl}carbamoyl)ethyl]propanediamide

• ChemBase编号: 5082
• 分子式: C21H23N5O7
• 平均质量: 457.43662
• 单一同位素质量: 457.1597481
• SMILES: ONC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: ONC(=O)[C@H](C(=O)N[C@H](C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])C)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/t13-,17-/m0/s1
• InChIKey: TZWQPWGUQCSKDW-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-benzyl-N-hydroxy-N'-[(1S)-1-({[(4-nitrophenyl)carbamoyl]methyl}carbamoyl)ethyl]propanediamide
• IUPAC传统名: (2S)-2-benzyl-N-hydroxy-N'-[(1S)-1-({[(4-nitrophenyl)carbamoyl]methyl}carbamoyl)ethyl]propanediamide
• 别名: HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE

登记号

• PubChem SID: 160968513; 99443905
• PubChem CID: 46937074

理论计算性质

JChem

• Acid pKa: 8.778652
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.7123737
• LogD (pH = 7.4): 0.69489706
• Log P: 0.7126012
• 摩尔折射率: 117.548 cm^3
• 极化性: 43.962624 Å^3
• 极化表面积: 182.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.07
• LOG S: -4.64
• 溶解度: 1.05e-02 g/l

详细说明

DrugBank - DB07434

Drug information: experimental