benzyl N-[(1S)-1-{[(2R)-5-hydroxy-3-oxopentan-2-yl]carbamoyl}-2-phenylethyl]carbamate

• ChemBase编号: 6335
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: O=C(OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)CCO
• Canonical SMILES: OCCC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C22H26N2O5/c1-16(20(26)12-13-25)23-21(27)19(14-17-8-4-2-5-9-17)24-22(28)29-15-18-10-6-3-7-11-18/h2-11,16,19,25H,12-15H2,1H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1
• InChIKey: UUOOAGBWJUGBMV-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-{[(2R)-5-hydroxy-3-oxopentan-2-yl]carbamoyl}-2-phenylethyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-{[(2R)-5-hydroxy-3-oxopentan-2-yl]carbamoyl}-2-phenylethyl]carbamate
• 别名: NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE

登记号

• PubChem SID: 162103382
• PubChem CID: 16220131

理论计算性质

JChem

• Acid pKa: 12.700426
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.453097
• LogD (pH = 7.4): 2.4530952
• Log P: 2.453097
• 摩尔折射率: 108.0464 cm^3
• 极化性: 42.14984 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.55
• LOG S: -4.44
• 溶解度: 1.46e-02 g/l

详细说明

DrugBank - DB08732

Drug information: experimental