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

• ChemBase编号: 213303
• 分子式: C25H25N5O6
• 平均质量: 491.4959
• 单一同位素质量: 491.18048355
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C25H25N5O6/c1-13(21(31)28-14(2)24(34)35)27-22(32)20(11-15-12-26-18-9-5-3-7-16(15)18)30-23(33)17-8-4-6-10-19(17)29-25(30)36/h3-10,12-14,20,26H,11H2,1-2H3,(H,27,32)(H,28,31)(H,29,36)(H,34,35)/t13-,14-,20-/m0/s1
• InChIKey: ZLAZNVPHQKUBBK-YRVVQQKDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269213
• PubChem CID: 16404982

理论计算性质

• Acid pKa: 3.6685328
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.5202176
• LogD (pH = 7.4): -0.96850586
• Log P: 2.3494215
• 摩尔折射率: 129.5516 cm^3
• 极化性: 49.82162 Å^3
• 极化表面积: 160.7 Å^2
• 可自由旋转的化学键: 8
• 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