(2R)-2-[(2R)-3-methyl-2-[2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]butanamido]-3-phenylpropanoic acid

• ChemBase编号: 215656
• 分子式: C34H39N3O8
• 平均质量: 617.68876
• 单一同位素质量: 617.27371522
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C34H39N3O8/c1-17(2)29(32(40)36-26(33(41)42)14-22-10-8-7-9-11-22)37-28(39)16-35-27(38)13-12-23-19(4)25-15-24-18(3)21(6)44-30(24)20(5)31(25)45-34(23)43/h7-11,15,17,26,29H,12-14,16H2,1-6H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/t26-,29-/m1/s1
• InChIKey: XKIVXHGTBZLIDQ-GGXMVOPNSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2R)-3-methyl-2-[2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]butanamido]-3-phenylpropanoic acid
• IUPAC传统名: (2R)-2-[(2R)-3-methyl-2-[2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]butanamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164271566
• PubChem CID: 16406223

理论计算性质

• Acid pKa: 3.9996397
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.2883966
• LogD (pH = 7.4): 0.6389413
• Log P: 3.798228
• 摩尔折射率: 166.1412 cm^3
• 极化性: 64.90864 Å^3
• 极化表面积: 164.04 Å^2
• 可自由旋转的化学键: 12
• 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