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

• ChemBase编号: 212249
• 分子式: C22H23N3O5S
• 平均质量: 441.50012
• 单一同位素质量: 441.13584185
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)CSC)Cc1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O5S/c1-24-17-11-7-6-10-15(17)20(27)25(22(24)30)18(12-14-8-4-3-5-9-14)19(26)23-16(13-31-2)21(28)29/h3-11,16,18H,12-13H2,1-2H3,(H,23,26)(H,28,29)/t16-,18-/m0/s1
• InChIKey: RIHUJOWHAWJBEM-WMZOPIPTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268159
• PubChem CID: 16404344

理论计算性质

• Acid pKa: 3.4986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44378516
• LogD (pH = 7.4): -0.93899804
• Log P: 2.4368057
• 摩尔折射率: 116.6609 cm^3
• 极化性: 44.632053 Å^3
• 极化表面积: 107.02 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