benzyl N-[1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamate

• ChemBase编号: 163640
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1ccc2c(c1)c(c[nH]2)CC(NC(=O)OCc1ccccc1)C(=O)N
• Canonical SMILES: O=C(NC(C(=O)N)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c20-18(23)17(10-14-11-21-16-9-5-4-8-15(14)16)22-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,21H,10,12H2,(H2,20,23)(H,22,24)
• InChIKey: GGRKLCWXRBTPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamate
• IUPAC传统名: benzyl N-[1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamate
• 别名: (1-Carbamoyl-2-indol-3-ylethyl)carbamic Acid Benzyl Ester; Carbobenzoxy-D,L-tryptophanamide

登记号

• CAS号: 27018-75-3
• PubChem SID: 162257775
• PubChem CID: 582531

理论计算性质

• Acid pKa: 13.61156
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.5320454
• LogD (pH = 7.4): 2.5320451
• Log P: 2.5320454
• 摩尔折射率: 93.705 cm^3
• 极化性: 37.435017 Å^3
• 极化表面积: 97.21 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

• 熔点: 166-168°C

详细说明

Toronto Research Chemicals - C176000

An amino acid amide and intermediate in the preparation of L-Tryptophanamide Hydrochloride (Cat. #T89550).

参考文献

• Smith, E.L., and Polglase, W.J.: J. Biol. Chem., 180, 1209 (1949)