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

• ChemBase编号: 213273
• 分子式: C24H25N5O7
• 平均质量: 495.4846
• 单一同位素质量: 495.17539817
• 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)CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H25N5O7/c1-13(23(34)35)26-20(31)17(12-19(25)30)27-21(32)18(11-14-7-3-2-4-8-14)29-22(33)15-9-5-6-10-16(15)28-24(29)36/h2-10,13,17-18H,11-12H2,1H3,(H2,25,30)(H,26,31)(H,27,32)(H,28,36)(H,34,35)/t13-,17+,18+/m1/s1
• InChIKey: UDMIBFOAZFYZRN-BVGQSLNGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269183
• PubChem CID: 16404965

理论计算性质

• Acid pKa: 3.5960183
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.0972946
• LogD (pH = 7.4): -2.5425746
• Log P: 0.80190504
• 摩尔折射率: 126.3227 cm^3
• 极化性: 47.787804 Å^3
• 极化表面积: 188.0 Å^2
• 可自由旋转的化学键: 10
• 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