(2S)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 200849
• 分子式: C18H21NO6S
• 平均质量: 379.42744
• 单一同位素质量: 379.1089584
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H21NO6S/c1-10-12-4-3-11(20)9-15(12)25-18(24)13(10)5-6-16(21)19-14(17(22)23)7-8-26-2/h3-4,9,14,20H,5-8H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
• InChIKey: CUXNAQFGWYVKQC-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256759
• PubChem CID: 6851435

理论计算性质

• Acid pKa: 3.5625088
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.07524776
• LogD (pH = 7.4): -1.6485842
• Log P: 1.8585443
• 摩尔折射率: 97.4221 cm^3
• 极化性: 37.73484 Å^3
• 极化表面积: 112.93 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