(2S)-6-amino-2-{2-[(2,3-dimethylphenyl)carbamoyl]acetamido}hexanoic acid

• ChemBase编号: 694958
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)N[C@H](C(=O)O)CCCCN
• Canonical SMILES: Cc1c(NC(=O)CC(=O)N[C@H](C(=O)O)CCCCN)cccc1C
• InChI: InChI=1S/C17H25N3O4/c1-11-6-5-8-13(12(11)2)19-15(21)10-16(22)20-14(17(23)24)7-3-4-9-18/h5-6,8,14H,3-4,7,9-10,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1
• InChIKey: HGUYOOBLICSMJE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-amino-2-{2-[(2,3-dimethylphenyl)carbamoyl]acetamido}hexanoic acid
• IUPAC传统名: (2S)-6-amino-2-{2-[(2,3-dimethylphenyl)carbamoyl]acetamido}hexanoic acid
• 别名: (2S)-6-amino-2-({3-[(2,3-dimethylphenyl)amino]-3-oxopropanoyl}amino)hexanoic acid

理论计算性质

JChem

• Acid pKa: 3.4323835
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.80404276
• LogD (pH = 7.4): -0.80164576
• Log P: -0.80131745
• 摩尔折射率: 91.9571 cm^3
• 极化性: 34.909008 Å^3
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.36
• LOG S: -1.79
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 9