(2S)-3-hydroxy-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}propanamide

• ChemBase编号: 746999
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: C(=O)(N[C@H](C(=O)N)CO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OC[C@@H](C(=O)N)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C15H22N2O4/c1-15(2,21)7-6-10-4-3-5-11(8-10)14(20)17-12(9-18)13(16)19/h3-5,8,12,18,21H,6-7,9H2,1-2H3,(H2,16,19)(H,17,20)/t12-/m0/s1
• InChIKey: JZTVAIANJIXRKC-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}propanamide
• IUPAC传统名: (2S)-3-hydroxy-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}propanamide
• 别名: N-[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]-3-(3-hydroxy-3-methylbutyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.483285
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.09651113
• LogD (pH = 7.4): -0.09651109
• Log P: -0.09651106
• 摩尔折射率: 79.2064 cm^3
• 极化性: 30.3035 Å^3
• 极化表面积: 112.65 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: 0.56
• LOG S: -1.82
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 7