(2S)-2-[1-(3-cyclopentaneamido-4-methylphenyl)-N-methylformamido]propanoic acid

• ChemBase编号: 747228
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C(=O)(N([C@H](C(=O)O)C)C)c1cc(NC(=O)C2CCCC2)c(cc1)C
• Canonical SMILES: OC(=O)[C@@H](N(C(=O)c1ccc(c(c1)NC(=O)C1CCCC1)C)C)C
• InChI: InChI=1S/C18H24N2O4/c1-11-8-9-14(17(22)20(3)12(2)18(23)24)10-15(11)19-16(21)13-6-4-5-7-13/h8-10,12-13H,4-7H2,1-3H3,(H,19,21)(H,23,24)/t12-/m0/s1
• InChIKey: JVOCRBWDDOUMEM-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[1-(3-cyclopentaneamido-4-methylphenyl)-N-methylformamido]propanoic acid
• IUPAC传统名: (2S)-2-[1-(3-cyclopentaneamido-4-methylphenyl)-N-methylformamido]propanoic acid
• 别名: (2S)-2-[{3-[(cyclopentylcarbonyl)amino]-4-methylbenzoyl}(methyl)amino]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5028384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74909776
• LogD (pH = 7.4): -0.63648725
• Log P: 2.7380512
• 摩尔折射率: 92.0137 cm^3
• 极化性: 34.357174 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.47
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5