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

• ChemBase编号: 213373
• 分子式: C25H27N5O7
• 平均质量: 509.51118
• 单一同位素质量: 509.19104823
• 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)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[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/C25H27N5O7/c1-14(24(35)36)27-21(32)18(11-12-20(26)31)28-22(33)19(13-15-7-3-2-4-8-15)30-23(34)16-9-5-6-10-17(16)29-25(30)37/h2-10,14,18-19H,11-13H2,1H3,(H2,26,31)(H,27,32)(H,28,33)(H,29,37)(H,35,36)/t14-,18+,19+/m1/s1
• InChIKey: PXYLVNZTHJYNSY-CCKFTAQKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269283
• PubChem CID: 16405010

理论计算性质

• Acid pKa: 3.6614153
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.7455201
• LogD (pH = 7.4): -2.2300973
• Log P: 1.0905663
• 摩尔折射率: 131.0777 cm^3
• 极化性: 49.614037 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

• 分类: Derivatives & analogs of Natural Compounds