(2S)-2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 830995
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(NCC1(CO)CCCC1)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: OCC1(CCCC1)CNC(=O)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C16H24N2O3/c17-14(9-12-3-5-13(20)6-4-12)15(21)18-10-16(11-19)7-1-2-8-16/h3-6,14,19-20H,1-2,7-11,17H2,(H,18,21)/t14-/m0/s1
• InChIKey: YGCMXXVVFHTVAE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-(4-hydroxyphenyl)propanamide
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.51863
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.4577115
• LogD (pH = 7.4): 0.2319822
• Log P: 0.79695547
• 摩尔折射率: 81.1329 cm^3
• 极化性: 31.974195 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 4
• Log P: 0.47
• LOG S: -1.15
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6