(2S)-4-carbamoyl-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]butanoic acid

• ChemBase编号: 500862
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N[C@H](C(=O)O)CCC(=O)N
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C17H21N3O4/c1-8-6-9(2)14-11(7-8)10(3)15(20-14)16(22)19-12(17(23)24)4-5-13(18)21/h6-7,12,20H,4-5H2,1-3H3,(H2,18,21)(H,19,22)(H,23,24)/t12-/m0/s1
• InChIKey: GFJUDYQMWUTERS-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-carbamoyl-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]butanoic acid
• IUPAC传统名: (2S)-4-carbamoyl-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]butanoic acid
• 别名: N~2~-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-L-glutamine

理论计算性质

JChem

• Acid pKa: 3.9116666
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.10121289
• LogD (pH = 7.4): -1.7142835
• Log P: 1.4932437
• 摩尔折射率: 89.3118 cm^3
• 极化性: 34.607685 Å^3
• 极化表面积: 125.28 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: 1.99
• LOG S: -3.32
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 6