methyl (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoate

• ChemBase编号: 5336
• 分子式: C11H19NO5
• 平均质量: 245.27226
• 单一同位素质量: 245.12632271
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)C)CC(=O)OC
• Canonical SMILES: COC(=O)C[C@@H](C(=O)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1
• InChIKey: QKEQESWFLCEUCV-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoate
• IUPAC传统名: methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate
• 别名: methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate

登记号

• PubChem SID: 99444167; 160968765
• PubChem CID: 46937089

理论计算性质

JChem

• Acid pKa: 13.480118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74709374
• LogD (pH = 7.4): 0.74709344
• Log P: 0.74709374
• 摩尔折射率: 59.7259 cm^3
• 极化性: 23.8425 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.35
• LOG S: -2.05
• 溶解度: 2.18e+00 g/l

详细说明

DrugBank - DB07696

Drug information: experimental