(2S,3S)-2-[(2S,3R)-2-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanamido]-3-hydroxybutanamido]-3-methylpentanoic acid

• ChemBase编号: 4146
• 分子式: C16H28N2O8
• 平均质量: 376.40212
• 单一同位素质量: 376.18456587
• SMILES: CCOC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O
• Canonical SMILES: CCOC(=O)[C@H](CC(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](O)C)O
• InChI: InChI=1S/C16H28N2O8/c1-5-8(3)12(15(23)24)18-14(22)13(9(4)19)17-11(21)7-10(20)16(25)26-6-2/h8-10,12-13,19-20H,5-7H2,1-4H3,(H,17,21)(H,18,22)(H,23,24)/t8-,9+,10-,12-,13-/m0/s1
• InChIKey: TUAMLRIDHTYTCM-WKLONVCASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-[(2S,3R)-2-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanamido]-3-hydroxybutanamido]-3-methylpentanoic acid
• IUPAC传统名: (2S,3S)-2-[(2S,3R)-2-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanamido]-3-hydroxybutanamido]-3-methylpentanoic acid
• 别名: N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-

登记号

• PubChem SID: 46504475; 160967578
• PubChem CID: 5494386

理论计算性质

JChem

• Acid pKa: 3.8055353
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.6790984
• LogD (pH = 7.4): -4.2420907
• Log P: -0.9822485
• 摩尔折射率: 88.5468 cm^3
• 极化性: 35.39129 Å^3
• 极化表面积: 162.26 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: -0.34
• LOG S: -1.51
• 溶解度: 1.17e+01 g/l

详细说明

DrugBank - DB04579

Drug information: experimental