(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-(4-hydroxyphenyl)propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase编号: 294887
• 分子式: C27H44N2O5
• 平均质量: 476.64866
• 单一同位素质量: 476.32502252
• SMILES: Oc1ccc(cc1)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C.C1(NC2CCCCC2)CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CN([C@H](C(=O)O)Cc1ccc(cc1)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO5.C12H23N/c1-15(2,3)21-14(20)16(4)12(13(18)19)9-10-5-7-11(17)8-6-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-8,12,17H,9H2,1-4H3,(H,18,19);11-13H,1-10H2/t12-;/m0./s1
• InChIKey: DVADYPVUIPQNGV-YDALLXLXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-(4-hydroxyphenyl)propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid; dicha
• 别名: Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)(methyl)amino)-3-(4-hydroxyphenyl)propanoate

登记号

• CAS号: 95105-25-2
• MDL号: MFCD00237569
• PubChem SID: 180680418
• PubChem CID: 46735204

理论计算性质

• Acid pKa: 3.8379662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8242457
• LogD (pH = 7.4): -0.7580908
• Log P: 2.489823
• 摩尔折射率: 76.8669 cm^3
• 极化性: 29.971434 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%