(2S,3S)-2-{[(5-methoxy-2-methylphenyl)carbamoyl]amino}-3-methylpentanamide

• ChemBase编号: 689201
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C(=O)(Nc1cc(ccc1C)OC)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)Nc1cc(OC)ccc1C)C
• InChI: InChI=1S/C15H23N3O3/c1-5-9(2)13(14(16)19)18-15(20)17-12-8-11(21-4)7-6-10(12)3/h6-9,13H,5H2,1-4H3,(H2,16,19)(H2,17,18,20)/t9-,13-/m0/s1
• InChIKey: QRXLEPZJOFMMEN-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-{[(5-methoxy-2-methylphenyl)carbamoyl]amino}-3-methylpentanamide
• IUPAC传统名: (2S,3S)-2-{[(5-methoxy-2-methylphenyl)carbamoyl]amino}-3-methylpentanamide
• 别名: N~2~-{[(5-methoxy-2-methylphenyl)amino]carbonyl}-L-isoleucinamide

理论计算性质

JChem

• Acid pKa: 13.208056
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0287056
• LogD (pH = 7.4): 2.0287051
• Log P: 2.0287056
• 摩尔折射率: 81.9961 cm^3
• 极化性: 31.059448 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.24
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6