(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 211525
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C16H20N2O4S/c1-18-13-5-4-11(22-2)8-10(13)9-14(18)15(19)17-12(16(20)21)6-7-23-3/h4-5,8-9,12H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t12-/m0/s1
• InChIKey: DIADKULYCQXBOP-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164267435
• PubChem CID: 7069942

理论计算性质

• Acid pKa: 3.7332058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06377732
• LogD (pH = 7.4): -1.4612848
• Log P: 1.830506
• 摩尔折射率: 90.0242 cm^3
• 极化性: 35.435883 Å^3
• 极化表面积: 80.56 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