(2S,3R)-3-hydroxy-2-[({[2-methyl-6-(propan-2-yl)phenyl]carbamoyl}methyl)amino]butanamide

• ChemBase编号: 750500
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(C(C)C)cccc1C)NC(=O)CN[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CN[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C16H25N3O3/c1-9(2)12-7-5-6-10(3)14(12)19-13(21)8-18-15(11(4)20)16(17)22/h5-7,9,11,15,18,20H,8H2,1-4H3,(H2,17,22)(H,19,21)/t11-,15+/m1/s1
• InChIKey: MTXYMSJBOQQSMD-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-[({[2-methyl-6-(propan-2-yl)phenyl]carbamoyl}methyl)amino]butanamide
• IUPAC传统名: (2S,3R)-3-hydroxy-2-({[(2-isopropyl-6-methylphenyl)carbamoyl]methyl}amino)butanamide
• 别名: (2S,3R)-3-hydroxy-2-({2-[(2-isopropyl-6-methylphenyl)amino]-2-oxoethyl}amino)butanamide

理论计算性质

JChem

• Acid pKa: 13.61862
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.17265227
• LogD (pH = 7.4): 1.0014429
• Log P: 1.0873072
• 摩尔折射率: 86.6505 cm^3
• 极化性: 33.14881 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.45
• LOG S: -2.37
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 7