(2S)-2-[({[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]methyl}(hydroxy)phosphoryl)oxy]-3-phenylpropanoic acid

• ChemBase编号: 5002
• 分子式: C21H25N2O8P
• 平均质量: 464.405561
• 单一同位素质量: 464.1348524
• SMILES: C(=O)(OCc1ccccc1)N[C@H](C(=O)NC[P@@](=O)(O)O[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)NC[P@](=O)(O[C@H](C(=O)O)Cc1ccccc1)O)C)OCc1ccccc1
• InChI: InChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1
• InChIKey: ICACWKLCNCPHAM-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[({[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]methyl}(hydroxy)phosphoryl)oxy]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-({[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]methyl(hydroxy)phosphoryl}oxy)-3-phenylpropanoic acid
• 别名: O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE

登记号

• PubChem SID: 99443822; 160968434
• PubChem CID: 16741275

理论计算性质

JChem

• Acid pKa: 0.89551497
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.6170411
• LogD (pH = 7.4): -3.282744
• Log P: 2.2248669
• 摩尔折射率: 113.1527 cm^3
• 极化性: 44.690918 Å^3
• 极化表面积: 151.26 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.21
• LOG S: -4.34
• 溶解度: 2.13e-02 g/l

详细说明

DrugBank - DB07351

Drug information: experimental