methyl 5-[(benzylcarbamoyl)amino]-4-acetamido-5-oxopentanoate

• ChemBase编号: 191938
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: N(C(=O)C(NC(=O)C)CCC(=O)OC)C(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)CCC(C(=O)NC(=O)NCc1ccccc1)NC(=O)C
• InChI: InChI=1S/C16H21N3O5/c1-11(20)18-13(8-9-14(21)24-2)15(22)19-16(23)17-10-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,18,20)(H2,17,19,22,23)
• InChIKey: ZHUAKOGBEVKLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(benzylcarbamoyl)amino]-4-acetamido-5-oxopentanoate
• IUPAC传统名: methyl 5-[(benzylcarbamoyl)amino]-4-acetamido-5-oxopentanoate

登记号

• PubChem SID: 164247848
• PubChem CID: 3850566

理论计算性质

• Acid pKa: 11.514118
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.17085254
• LogD (pH = 7.4): -0.17088474
• Log P: -0.17085202
• 摩尔折射率: 85.0747 cm^3
• 极化性: 33.221264 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds