(3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid

• ChemBase编号: 3747
• 分子式: C15H28N2O5
• 平均质量: 316.39322
• 单一同位素质量: 316.19982201
• SMILES: O[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCCC(C)C)NC(=O)[C@H](CC(=O)O)O)C
• InChI: InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1
• InChIKey: KBIWEWPGBHKYML-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid
• IUPAC传统名: (3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid
• 别名: N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane

登记号

• PubChem SID: 160967185; 46505427
• PubChem CID: 5288147

理论计算性质

JChem

• Acid pKa: 4.245084
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.64451313
• LogD (pH = 7.4): -2.3706822
• Log P: 0.6316013
• 摩尔折射率: 80.9873 cm^3
• 极化性: 31.995731 Å^3
• 极化表面积: 115.73 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: 0.47
• LOG S: -2.12
• 溶解度: 2.42e+00 g/l

详细说明

DrugBank - DB04126

Drug information: experimental