(2S)-2-[(2R)-3-(methylsulfanyl)-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]-3-phenylpropanoic acid

• ChemBase编号: 215935
• 分子式: C29H30N2O7S
• 平均质量: 550.6227
• 单一同位素质量: 550.17737231
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CSC
• Canonical SMILES: CSC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C29H30N2O7S/c1-15-17(3)37-24-13-25-20(11-19(15)24)16(2)21(29(36)38-25)12-26(32)30-23(14-39-4)27(33)31-22(28(34)35)10-18-8-6-5-7-9-18/h5-9,11,13,22-23H,10,12,14H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t22-,23-/m0/s1
• InChIKey: MUJISGBIDQPIEC-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2R)-3-(methylsulfanyl)-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[(2R)-3-(methylsulfanyl)-2-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164271845
• PubChem CID: 16406441

理论计算性质

• Acid pKa: 3.8688395
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8578435
• LogD (pH = 7.4): 0.2641685
• Log P: 3.4935873
• 摩尔折射率: 147.0772 cm^3
• 极化性: 57.61976 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds