(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidin-4-yl}formamido)-3-hydroxybutanoic acid

• ChemBase编号: 203668
• 分子式: C21H37N3O7
• 平均质量: 443.53438
• 单一同位素质量: 443.26315054
• SMILES: N([C@H](C(=O)O)C(O)C)C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H37N3O7/c1-12(2)11-15(22-20(30)31-21(4,5)6)18(27)24-9-7-14(8-10-24)17(26)23-16(13(3)25)19(28)29/h12-16,25H,7-11H2,1-6H3,(H,22,30)(H,23,26)(H,28,29)/t13?,15-,16-/m0/s1
• InChIKey: DSYKOLXYZDJCGD-FMYDAXTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidin-4-yl}formamido)-3-hydroxybutanoic acid
• IUPAC传统名: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoyl]piperidin-4-yl}formamido)-3-hydroxybutanoic acid

登记号

• PubChem SID: 164259578
• PubChem CID: 16400858

理论计算性质

• Acid pKa: 3.6550534
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.128091
• LogD (pH = 7.4): -2.6088777
• Log P: 0.71416247
• 摩尔折射率: 112.3013 cm^3
• 极化性: 44.276295 Å^3
• 极化表面积: 145.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds