(2R)-2-[(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}propanamido]-4-methylpentanoic acid

• ChemBase编号: 213629
• 分子式: C22H29N3O5S
• 平均质量: 447.54776
• 单一同位素质量: 447.18279204
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(C)C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C)C
• InChI: InChI=1S/C22H29N3O5S/c1-11(2)10-15(21(29)30)24-17(26)12(3)23-18(27)16-22(4,5)31-20-14-9-7-6-8-13(14)19(28)25(16)20/h6-9,11-12,15-16,20H,10H2,1-5H3,(H,23,27)(H,24,26)(H,29,30)/t12-,15+,16+,20?/m0/s1
• InChIKey: FIRAKOBZCZTWHB-VGMYTRKVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}propanamido]-4-methylpentanoic acid
• IUPAC传统名: (2R)-2-[(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}propanamido]-4-methylpentanoic acid

登记号

• PubChem SID: 164269539
• PubChem CID: 16405150

理论计算性质

• Acid pKa: 3.6353621
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.23642744
• LogD (pH = 7.4): -1.2327127
• Log P: 2.0976639
• 摩尔折射率: 116.7196 cm^3
• 极化性: 45.39419 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 7
• 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