(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid

• ChemBase编号: 148451
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1
• InChIKey: USPFMEKVPDBMCG-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid
• IUPAC传统名: carbobenzoxy-L-leucine
• 别名: N-Cbz-L-亮氨酸; N-苄氧羰基-L-亮氨酸; Z-L-亮氨酸; N-苄氧羰基-L-亮氨酸; Z-D-Leu-OH; N-(Benzyloxycarbonyl)-L-leucine; N-(Benzyloxycarbonyl)leucine; N-(Carbobenzoxy)leucine; N-(Phenylmethoxy)carbonyl-L-leucine; N-Carbobenzoxy-L-leucine; N-Carboxy-L-leucine N-benzyl ester; Benzyloxycarbonyl-L-leucine; Benzyloxycarbonylleucine; Carbobenzoxyleucine; L-N-(Benzyloxycarbonyl)leucine; L-(Carbobenzyloxy)leucine; NSC 60039; N-Carbobenzyloxy-L-leucine; N-Cbz-L-leucine; Z-L-Leucine; Z-Leu-OH; Z-Leu-OH; N-Benzyloxycarbonyl-L-leucine

登记号

• CAS号: 2018-66-8; 28862-79-5
• EC号: 217-960-3
• MDL号: MFCD00026494; MFCD00066068
• Beilstein号: 1253861
• PubChem SID: 24874197; 162242626
• PubChem CID: 74840

理论计算性质

• Acid pKa: 3.9644194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.294339
• LogD (pH = 7.4): -0.34111154
• Log P: 2.8380096
• 摩尔折射率: 69.8509 cm^3
• 极化性: 27.495182 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: viscous liquid
• 闪点: >110°C(230°F); 29 °C; 84.2 °F
• 密度: 1 g/mL at 25 °C(lit.); 1.00
• 折射率: 1.5080; n20/D 1.512(lit.)
• 比旋光度: [α]20/D -16±1°, c = 2% in ethanol; [α]20/D -17°, c = 2 in ethanol; -16 (c=2 in ethanol)

安全信息

• RTECS编号: OH2921000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 63-10-40-67
• 安全公开号: 36/37
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS08
• GHS警示词: Warning
• GHS危险声明: H226-H351-H361d
• GHS警示性声明: P281
• 个人保护装置: Eyeshields, Gloves
• RID/ADR: UN 1993 3/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥96.0% (T); 95+%; 97%; 98+% (dry wt.), may cont. up to ca 5% solvent
• 级别: purum
• 其他组分: ~10% solvents of crystalline
• 线性分子式: (CH3)2CHCH2CH(NHCOOCH2C6H5)COOH

详细说明

Sigma Aldrich - C2502

Application
Reactant for:
• Peptide-based preparation of potential antitumor agents1
• Preparation of cyclopropyl peptidomimetics2
• Peptide synthesis3

Sigma Aldrich - 521221

包装
25 mL in glass bottle
Application
Reactant for:
• Peptide-based preparation of potential antitumor agents1
• Preparation of cyclopropyl peptidomimetics2
• Peptide synthesis3

Sigma Aldrich - 96710

Application
Reactant for:
• Peptide-based preparation of potential antitumor agents1
• Preparation of cyclopropyl peptidomimetics2
• Peptide synthesis3