(2R)-2-(4-hydroxyphenyl)-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]acetic acid

• ChemBase编号: 212916
• 分子式: C26H23N3O6
• 平均质量: 473.47732
• 单一同位素质量: 473.15868547
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@@H](C(=O)O)c1ccc(cc1)O)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)[C@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C26H23N3O6/c1-28-20-10-6-5-9-19(20)24(32)29(26(28)35)21(15-16-7-3-2-4-8-16)23(31)27-22(25(33)34)17-11-13-18(30)14-12-17/h2-14,21-22,30H,15H2,1H3,(H,27,31)(H,33,34)/t21-,22+/m0/s1
• InChIKey: WQUZFTGPCXYBEJ-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(4-hydroxyphenyl)-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]acetic acid
• IUPAC传统名: (R)-(4-hydroxyphenyl)[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]acetic acid

登记号

• PubChem SID: 164268826
• PubChem CID: 16404746

理论计算性质

• Acid pKa: 3.3250318
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9062259
• LogD (pH = 7.4): -0.35884863
• Log P: 3.0653446
• 摩尔折射率: 126.1285 cm^3
• 极化性: 48.073196 Å^3
• 极化表面积: 127.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds