(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase编号: 77333
• 分子式: C24H40N2O5
• 平均质量: 436.5848
• 单一同位素质量: 436.29372239
• SMILES: N([C@@H](C(=O)O)Cc1ccco1)C(=O)OC(C)(C)C.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccco1
• InChI: InChI=1S/C12H17NO5.C12H23N/c1-12(2,3)18-11(16)13-9(10(14)15)7-8-5-4-6-17-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15);11-13H,1-10H2/t9-;/m1./s1
• InChIKey: QYEOQPFAYJEDFE-SBSPUUFOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(furan-2-yl)propanoic acid; dicha
• 别名: (R)-2-(Boc-氨基)-3-(2-呋喃基)丙酸 二环己基铵盐; Boc-3-(2-呋喃基)-D-丙氨酸 二环己基铵盐; Boc-β-(2-呋喃基)-D-Ala-OH 二环己基铵盐; Dicycloammonium fur-2-yl-L-alanine, N-BOC protected; 3-Fur-2-yl-D-alanine, N-BOC protected dicylohexylamine salt; (R)-2-(Boc-amino)-3-(2-furyl)propionic acid (dicyclohexylammonium) salt; Boc-3-(2-furyl)-D-alanine (dicyclohexylammonium) salt; Boc-β-(2-furyl)-D-Ala-OH (dicyclohexylammonium) salt

登记号

• CAS号: 261380-18-1; 331730-09-7
• MDL号: MFCD01860889
• PubChem SID: 24846446; 162042206
• PubChem CID: 16211162

理论计算性质

• Acid pKa: 4.029933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07950784
• LogD (pH = 7.4): -1.7403927
• Log P: 1.4012576
• 摩尔折射率: 62.4906 cm^3
• 极化性: 24.4587 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C12H17NO5 · C12H23N