methyl (3S)-2-(benzylamino)-3-hydroxy-2-(hydroxymethyl)-4-methylpentanoate

• ChemBase编号: 173367
• 分子式: C15H23NO4
• 平均质量: 281.34742
• 单一同位素质量: 281.16270822
• SMILES: c1cccc(c1)CNC([C@H](C(C)C)O)(CO)C(=O)OC
• Canonical SMILES: COC(=O)C([C@H](C(C)C)O)(NCc1ccccc1)CO
• InChI: InChI=1S/C15H23NO4/c1-11(2)13(18)15(10-17,14(19)20-3)16-9-12-7-5-4-6-8-12/h4-8,11,13,16-18H,9-10H2,1-3H3/t13-,15?/m0/s1
• InChIKey: YVDOZNHDZMCBLR-CFMCSPIPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-(benzylamino)-3-hydroxy-2-(hydroxymethyl)-4-methylpentanoate
• IUPAC传统名: methyl (3S)-2-(benzylamino)-3-hydroxy-2-(hydroxymethyl)-4-methylpentanoate
• 别名: (3S)-3-Hydroxy-2-(hydroxymethyl)-N-(phenylmethyl)-D-leucine Methyl Ester; Methyl (2R,3S)-2-Benzylamino-3-hydroxy-2-hydroxymethyl-4-methylpentanoate

登记号

• CAS号: 145451-91-8
• PubChem SID: 164229277
• PubChem CID: 71750220

理论计算性质

• Acid pKa: 13.749383
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1606411
• LogD (pH = 7.4): 1.363933
• Log P: 1.3672525
• 摩尔折射率: 75.8687 cm^3
• 极化性: 30.435915 Å^3
• 极化表面积: 78.79 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

• 溶解度: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Powder
• 熔点: 66-67°C