(2S)-2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 205244
• 分子式: C25H31NO6S
• 平均质量: 473.58174
• 单一同位素质量: 473.18720872
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCSC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C25H31NO6S/c1-13-15(7-8-20(27)26-19(23(28)29)9-10-33-6)24(30)32-22-14(2)21-17(11-16(13)22)18(12-31-21)25(3,4)5/h11-12,19H,7-10H2,1-6H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: LALMIQJLZNYACA-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-(3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164261154
• PubChem CID: 1772432

理论计算性质

• 摩尔折射率: 127.9894 cm^3
• 极化性: 50.48975 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 3.5188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.406081
• LogD (pH = 7.4): 1.010014
• Log P: 4.3797107

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds