(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanamido]-3-methylbutanoic acid

• ChemBase编号: 213586
• 分子式: C26H29N5O7
• 平均质量: 523.53776
• 单一同位素质量: 523.20669829
• 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)C)CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H29N5O7/c1-14(2)21(25(36)37)30-22(33)18(13-20(27)32)28-23(34)19(12-15-8-4-3-5-9-15)31-24(35)16-10-6-7-11-17(16)29-26(31)38/h3-11,14,18-19,21H,12-13H2,1-2H3,(H2,27,32)(H,28,34)(H,29,38)(H,30,33)(H,36,37)/t18-,19-,21-/m0/s1
• InChIKey: BKSOAOYLVGHUAM-ZJOUEHCJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269496
• PubChem CID: 16405122

理论计算性质

• Acid pKa: 3.7136865
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.09618471
• LogD (pH = 7.4): -1.6105605
• Log P: 1.6894003
• 摩尔折射率: 135.3183 cm^3
• 极化性: 51.441475 Å^3
• 极化表面积: 188.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds