(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid; N-cyclohexylcyclohexanamine

• ChemBase编号: 148056
• 分子式: C22H42N2O4S
• 平均质量: 430.64488
• 单一同位素质量: 430.28652883
• SMILES: CC(C)(C)OC(=O)N[C@H](CCSC)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CSCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C10H19NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h11-13H,1-10H2;7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t;7-/m.1/s1
• InChIKey: SKDIPRMGDVUUQO-HMZWWLAASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: (2R)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoic acid; dicha
• 别名: N-(叔丁氧羰基)-D-甲硫氨酸 二环己基铵盐; Boc-D-甲硫氨酸 二环己基铵盐; Boc-D-Met-OH 二环己基铵盐; N-(tert-Butoxycarbonyl)-D-methionine (dicyclohexylammonium) salt; Boc-D-methionine (dicyclohexylammonium) salt; Boc-D-Met-OH (dicyclohexylammonium) salt

登记号

• CAS号: 61315-59-1
• EC号: 262-707-2
• MDL号: MFCD00038890
• PubChem SID: 24861403; 24849115; 162242235
• PubChem CID: 6454153

理论计算性质

• Acid pKa: 4.065569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.118173614
• LogD (pH = 7.4): -1.5554483
• Log P: 1.5648144
• 摩尔折射率: 62.459 cm^3
• 极化性: 24.70359 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 141-143 °C(lit.)
• 比旋光度: [α]20/D -27°, c = 1 in chloroform

安全信息

• 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); 98%
• 级别: purum
• 线性分子式: CH3SCH2CH2CH[NHCO2C(CH3)3]CO2H·(C6H11)2NH
• Empirical Formula (Hill Notation): C10H19NO4S · C12H23N

详细说明

Sigma Aldrich - 346365

包装
5 g in glass bottle