(2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 203781
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: C(=O)(NCC(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25)/t16-/m1/s1
• InChIKey: YYPNBRMRXNXSDE-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-3-(4-hydroxyphenyl)propanoic acid

登记号

• PubChem SID: 164259691
• PubChem CID: 1766991

理论计算性质

• Acid pKa: 3.4650037
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.19395807
• LogD (pH = 7.4): -1.5575477
• Log P: 1.8313774
• 摩尔折射率: 95.5807 cm^3
• 极化性: 37.104977 Å^3
• 极化表面积: 124.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds