(2S)-3-hydroxy-2-[(2S)-4-(methylsulfanyl)-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]propanoic acid

• ChemBase编号: 216558
• 分子式: C18H23N5O5S
• 平均质量: 421.47072
• 单一同位素质量: 421.14198986
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCSC)CCn1c1c(n2)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)CO)NC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C18H23N5O5S/c1-29-9-6-12(15(25)19-13(10-24)16(26)27)21-18(28)23-8-7-22-14-5-3-2-4-11(14)20-17(22)23/h2-5,12-13,24H,6-10H2,1H3,(H,19,25)(H,21,28)(H,26,27)/t12-,13-/m0/s1
• InChIKey: ZNWFOTQOKXSIKS-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-[(2S)-4-(methylsulfanyl)-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]propanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-[(2S)-4-(methylsulfanyl)-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}butanamido]propanoic acid

登记号

• PubChem SID: 164272468
• PubChem CID: 16406848

理论计算性质

• Acid pKa: 3.4510586
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.9652678
• LogD (pH = 7.4): -3.2949834
• Log P: -0.09569116
• 摩尔折射率: 105.4301 cm^3
• 极化性: 41.993103 Å^3
• 极化表面积: 136.79 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