(2S)-3-(1H-indol-3-yl)-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanoic acid

• ChemBase编号: 213219
• 分子式: C29H26N4O5
• 平均质量: 510.54054
• 单一同位素质量: 510.19031995
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](n1c(=O)n(C)c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C29H26N4O5/c1-32-24-14-8-6-12-21(24)27(35)33(29(32)38)25(15-18-9-3-2-4-10-18)26(34)31-23(28(36)37)16-19-17-30-22-13-7-5-11-20(19)22/h2-14,17,23,25,30H,15-16H2,1H3,(H,31,34)(H,36,37)/t23-,25-/m0/s1
• InChIKey: NPOHCHLEKBIPLP-ZCYQVOJMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269129
• PubChem CID: 16404929

理论计算性质

• Acid pKa: 3.6768816
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9351934
• LogD (pH = 7.4): 0.44169286
• Log P: 3.756333
• 摩尔折射率: 139.9891 cm^3
• 极化性: 54.467525 Å^3
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds