(2S)-3-methyl-2-{[(4-phenylbutan-2-yl)carbamoyl]amino}pentanoic acid

• ChemBase编号: 198491
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)NC(CCc1ccccc1)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)NC(CCc1ccccc1)C)C
• InChI: InChI=1S/C17H26N2O3/c1-4-12(2)15(16(20)21)19-17(22)18-13(3)10-11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,20,21)(H2,18,19,22)/t12?,13?,15-/m0/s1
• InChIKey: LLAGBWVHCRZXMQ-PIMMBPRGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-{[(4-phenylbutan-2-yl)carbamoyl]amino}pentanoic acid
• IUPAC传统名: (2S)-3-methyl-2-{[(4-phenylbutan-2-yl)carbamoyl]amino}pentanoic acid

登记号

• PubChem SID: 164254401
• PubChem CID: 16399186

理论计算性质

• Acid pKa: 4.14806
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9686458
• LogD (pH = 7.4): 0.26849058
• Log P: 3.3366077
• 摩尔折射率: 85.4985 cm^3
• 极化性: 33.443287 Å^3
• 极化表面积: 78.43 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