(2S)-2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 565756
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H24N2O5/c22-15-5-1-12(2-6-15)11-16(19(25)26)20-17(23)13-7-9-21(10-8-13)18(24)14-3-4-14/h1-2,5-6,13-14,16,22H,3-4,7-11H2,(H,20,23)(H,25,26)/t16-/m0/s1
• InChIKey: IBJMDJCSNLFMAD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2S)-2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid
• 别名: N-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-L-tyrosine

理论计算性质

JChem

• Acid pKa: 3.6382198
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7723259
• LogD (pH = 7.4): -2.2464924
• Log P: 1.0862128
• 摩尔折射率: 93.9377 cm^3
• 极化性: 36.4103 Å^3
• 极化表面积: 106.94 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: 5
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.6
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6