benzyl (2S)-2-amino-3-methylbutanoate hydrochloride

• ChemBase编号: 105048
• 分子式: C12H18ClNO2
• 平均质量: 243.72982
• 单一同位素质量: 243.1026065
• SMILES: Cl.CC(C)[C@H](N)C(=O)OCc1ccccc1
• Canonical SMILES: N[C@H](C(=O)OCc1ccccc1)C(C)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H/t11-;/m0./s1
• InChIKey: ZIUNABFUHGBCMF-MERQFXBCSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S)-2-amino-3-methylbutanoate hydrochloride
• IUPAC传统名: benzyl (2S)-2-amino-3-methylbutanoate hydrochloride
• 别名: L-缬氨酸苄酯 盐酸盐; L-Valine Phenylmethyl Ester Hydrochloride; Valine Benzyl Ester Hydrochloride; L-Valine Benzyl Ester Hydrochloride; (S)-Benzyl 2-Amino-3-methylbutanoate Hydrochloride; Benzyl L-Valinate Hydrochloride; L-VALINE BENZYL ESTER HYDROCHLORIDE; L-Valine benzyl ester hydrochloride; Val-OBzl HCl; benzyl (2S)-2-amino-3-methylbutanoate hydrochloride

登记号

• CAS号: 2462-34-2
• MDL号: MFCD00058010; MFCD22422648
• PubChem SID: 162091783; 24900698
• PubChem CID: 11601206

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.23362346
• LogD (pH = 7.4): 1.8380665
• Log P: 2.179151
• 摩尔折射率: 58.8746 cm^3
• 极化性: 23.664743 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 129 - 131°C
• 疏水性(logP): 2.2

安全信息

• 保存条件: 0°C
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 95%; 95+%

详细说明

MP Biomedicals - 02158272

Hydrochloride
Crystalline

Toronto Research Chemicals - V094271

L-Valine Benzyl Ester is a L-Valine derivative useful as intermediate for the preparation of peptides.

参考文献

• Kimura, S., et al.: Int. J. Biol. Macromolec., 3, 225 (1981)