(2R)-2-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]-2-phenylacetic acid

• ChemBase编号: 212079
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C24H27N3O5/c1-14(2)20(23(29)26-21(24(30)31)15-8-6-5-7-9-15)25-22(28)19-13-16-12-17(32-4)10-11-18(16)27(19)3/h5-14,20-21H,1-4H3,(H,25,28)(H,26,29)(H,30,31)/t20-,21+/m0/s1
• InChIKey: MBJGQZDHOFFOQS-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]-2-phenylacetic acid
• IUPAC传统名: (R)-[(2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-3-methylbutanamido](phenyl)acetic acid

登记号

• PubChem SID: 164267989
• PubChem CID: 16404236

理论计算性质

• Acid pKa: 3.7817383
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1778786
• LogD (pH = 7.4): -0.3729589
• Log P: 2.8977191
• 摩尔折射率: 119.0925 cm^3
• 极化性: 46.85203 Å^3
• 极化表面积: 109.66 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