(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpent-4-enoic acid; N-cyclohexylcyclohexanamine

• ChemBase编号: 38525
• 分子式: C23H42N2O4
• 平均质量: 410.59058
• 单一同位素质量: 410.31445783
• SMILES: CC(=C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C1(CCCCC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CC(=C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C11H19NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h11-13H,1-10H2;8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/t;8-/m.0/s1
• InChIKey: ZRIOKRZSXPPREV-WDBKTSHHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpent-4-enoic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpent-4-enoic acid; dicha
• 别名: N-Boc-4,5-脱氢-L-亮氨酸二环己基胺盐; (S)-2-(Boc-氨基)-4-甲基-4-戊烯酸 二环己基铵盐; Boc-4,5-脱氢-L-亮氨酸 二环己基铵盐; Boc-4,5-脱氢-Leu-OH 二环己基铵盐; (S)-2-(Boc-amino)-4-methyl-4-pentenoic acid dicyclohexylamine salt; Boc-4,5-dehydro-Leu-OH.DCHA; N-Boc-4,5-dehydro-L-leucine dicyclohexylamine salt; (S)-2-(Boc-amino)-4-methyl-4-pentenoic acid (dicyclohexylammonium) salt; Boc-4,5-dehydro-L-leucine (dicyclohexylammonium) salt; Boc-4,5-dehydro-Leu-OH (dicyclohexylammonium) salt; Boc-4,5-dehydro-L-leu-OH . DCHA

登记号

• CAS号: 87720-54-5
• MDL号: MFCD00237524
• PubChem SID: 24847239; 161001832
• PubChem CID: 2755920

理论计算性质

• Acid pKa: 4.144202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44822243
• LogD (pH = 7.4): -1.250784
• Log P: 1.8198504
• 摩尔折射率: 58.8214 cm^3
• 极化性: 23.21747 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 148-153°C
• 比旋光度: +13 (c=1 in methanol)

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077; UN3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 22-36/37/38-50/53; 22-37/38-41-50/53
• 安全公开号: 26-36/37-57; 26-39-60-61
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335-H400-H410; H302-H315-H318-H335-H400
• GHS警示性声明: P261-P273-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 纯度: ≥96.0% (HPLC); 97%
• Empirical Formula (Hill Notation): C11H19NO4·C12H23N