(2S,3S)-3-methyl-2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}pentanoic acid

• ChemBase编号: 773225
• 分子式: C11H17N3O3S2
• 平均质量: 303.40098
• 单一同位素质量: 303.07113342
• SMILES: s1c(nnc1C)SCC(=O)N[C@H](C(=O)O)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C11H17N3O3S2/c1-4-6(2)9(10(16)17)12-8(15)5-18-11-14-13-7(3)19-11/h6,9H,4-5H2,1-3H3,(H,12,15)(H,16,17)/t6-,9-/m0/s1
• InChIKey: YJKNRSDGLOVCNO-RCOVLWMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}pentanoic acid
• IUPAC传统名: (2S,3S)-3-methyl-2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}pentanoic acid
• 别名: (2S,3S)-3-methyl-2-({[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}amino)pentanoic acid

理论计算性质

JChem

• Acid pKa: 3.4891326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85668516
• LogD (pH = 7.4): -2.2327607
• Log P: 1.146018
• 摩尔折射率: 75.1883 cm^3
• 极化性: 28.686308 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.52
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 7