(2S)-2-[(2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanamido]propanoic acid

• ChemBase编号: 215538
• 分子式: C33H35N3O7
• 平均质量: 585.6469
• 单一同位素质量: 585.24750048
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1c[nH]c3c1cccc3)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H35N3O7/c1-16-21-12-23-24(33(4,5)6)15-42-28(23)17(2)29(21)43-32(41)22(16)13-27(37)36-26(30(38)35-18(3)31(39)40)11-19-14-34-25-10-8-7-9-20(19)25/h7-10,12,14-15,18,26,34H,11,13H2,1-6H3,(H,35,38)(H,36,37)(H,39,40)/t18-,26-/m0/s1
• InChIKey: KPMZCUIKKDNKIV-QYBDOPJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanamido]propanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanamido]propanoic acid

登记号

• PubChem SID: 164271448
• PubChem CID: 16406114

理论计算性质

• Acid pKa: 3.838055
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.8368323
• LogD (pH = 7.4): 1.2577851
• Log P: 4.502283
• 摩尔折射率: 159.3026 cm^3
• 极化性: 63.421352 Å^3
• 极化表面积: 150.73 Å^2
• 可自由旋转的化学键: 9
• 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