methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate

• ChemBase编号: 199995
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H23N3O3S/c1-23-16(21)15(8-10-24-2)20-17(22)18-9-7-12-11-19-14-6-4-3-5-13(12)14/h3-6,11,15,19H,7-10H2,1-2H3,(H2,18,20,22)/t15-/m0/s1
• InChIKey: NKQIPIKYKJRORO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164255905
• PubChem CID: 1804630

理论计算性质

• Acid pKa: 14.853954
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.0394845
• LogD (pH = 7.4): 2.0394845
• Log P: 2.0394845
• 摩尔折射率: 95.8264 cm^3
• 极化性: 38.269012 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 9
• 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