(2S)-2-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 609043
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H19FN2O4/c1-11-15(14-3-2-4-16(21)19(14)22-11)10-18(25)23-17(20(26)27)9-12-5-7-13(24)8-6-12/h2-8,17,22,24H,9-10H2,1H3,(H,23,25)(H,26,27)/t17-/m0/s1
• InChIKey: VMIZOLMAPCXXQR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2S)-2-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid
• 别名: N-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-L-tyrosine

理论计算性质

JChem

• Acid pKa: 3.91419
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2761986
• LogD (pH = 7.4): -0.34131956
• Log P: 2.8682613
• 摩尔折射率: 97.7155 cm^3
• 极化性: 38.092903 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.07
• LOG S: -3.09
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6