(2R,4S)-2-[(R)-(benzylcarbamoyl)(2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 5440
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: [C@H]1(C(=O)O)C(C)(C)S[C@H]([C@@H](C(=O)NCc2ccccc2)NC(=O)Cc2ccccc2)N1
• Canonical SMILES: O=C(N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)C(=O)NCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1
• InChIKey: UDMBRVGTYILYDX-SVFBPWRDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-2-[(R)-(benzylcarbamoyl)(2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: bpo-BA
• 别名: (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID

登记号

• PubChem SID: 160968868; 99444277
• PubChem CID: 446136

理论计算性质

JChem

• Acid pKa: 2.894832
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.20292358
• LogD (pH = 7.4): -0.7475154
• Log P: 0.25213823
• 摩尔折射率: 118.9371 cm^3
• 极化性: 46.981472 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.46
• LOG S: -4.92
• 溶解度: 5.32e-03 g/l

详细说明

DrugBank - DB07806

Drug information: experimental