(2S)-4-(benzyloxy)-2-[(1-methyl-1H-indol-6-yl)formamido]butanoic acid

• ChemBase编号: 466540
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12n(ccc2ccc(C(=O)N[C@H](C(=O)O)CCOCc2ccccc2)c1)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1ccc2c(c1)n(C)cc2)CCOCc1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-23-11-9-16-7-8-17(13-19(16)23)20(24)22-18(21(25)26)10-12-27-14-15-5-3-2-4-6-15/h2-9,11,13,18H,10,12,14H2,1H3,(H,22,24)(H,25,26)/t18-/m0/s1
• InChIKey: NZOQKBYAADFLFS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(benzyloxy)-2-[(1-methyl-1H-indol-6-yl)formamido]butanoic acid
• IUPAC传统名: (2S)-4-(benzyloxy)-2-[(1-methylindol-6-yl)formamido]butanoic acid
• 别名: O-benzyl-N-[(1-methyl-1H-indol-6-yl)carbonyl]-L-homoserine

理论计算性质

JChem

• Acid pKa: 3.933283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2237618
• LogD (pH = 7.4): -0.398683
• Log P: 2.7973971
• 摩尔折射率: 102.3677 cm^3
• 极化性: 40.124138 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.65
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8