(2S)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 199139
• 分子式: C18H21NO6S
• 平均质量: 379.42744
• 单一同位素质量: 379.1089584
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)CCSC)c(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C18H21NO6S/c1-9-11-4-5-14(20)10(2)16(11)25-18(24)12(9)8-15(21)19-13(17(22)23)6-7-26-3/h4-5,13,20H,6-8H2,1-3H3,(H,19,21)(H,22,23)/t13-/m0/s1
• InChIKey: BUUYRJDZJDFFFS-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164255049
• PubChem CID: 6851175

理论计算性质

• Acid pKa: 3.465899
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.09786694
• LogD (pH = 7.4): -1.5196651
• Log P: 1.927397
• 摩尔折射率: 97.8623 cm^3
• 极化性: 37.662987 Å^3
• 极化表面积: 112.93 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