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

• ChemBase编号: 211646
• 分子式: C17H19N3O5S
• 平均质量: 377.41486
• 单一同位素质量: 377.10454172
• SMILES: N12C(SC([C@H]2C(=O)N[C@@H](CC(=O)N)C(=O)O)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C17H19N3O5S/c1-17(2)12(13(22)19-10(16(24)25)7-11(18)21)20-14(23)8-5-3-4-6-9(8)15(20)26-17/h3-6,10,12,15H,7H2,1-2H3,(H2,18,21)(H,19,22)(H,24,25)/t10-,12+,15?/m0/s1
• InChIKey: JXDKFZAYYKIQGO-QFZKOWMDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267556
• PubChem CID: 16403991

理论计算性质

• Acid pKa: 3.4168215
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1401687
• LogD (pH = 7.4): -3.4672873
• Log P: -0.068681754
• 摩尔折射率: 93.6062 cm^3
• 极化性: 36.251102 Å^3
• 极化表面积: 129.8 Å^2
• 可自由旋转的化学键: 5
• 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