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

• ChemBase编号: 211446
• 分子式: C23H24N4O6
• 平均质量: 452.45986
• 单一同位素质量: 452.16958451
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O6/c1-26-17-10-6-5-9-15(17)21(30)27(23(26)33)18(13-14-7-3-2-4-8-14)20(29)25-16(22(31)32)11-12-19(24)28/h2-10,16,18H,11-13H2,1H3,(H2,24,28)(H,25,29)(H,31,32)/t16-,18-/m0/s1
• InChIKey: LFXPOAJLVWPEAS-WMZOPIPTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267356
• PubChem CID: 16403874

理论计算性质

• Acid pKa: 3.473561
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1759403
• LogD (pH = 7.4): -2.541967
• Log P: 0.8411513
• 摩尔折射率: 116.8962 cm^3
• 极化性: 44.67085 Å^3
• 极化表面积: 150.11 Å^2
• 可自由旋转的化学键: 9
• 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