(2S)-5-carbamimidamido-2-{[(1S,4R)-1,3,4-tris(acetyloxy)-5-hydroxycyclohexyl]formamido}pentanoic acid

• ChemBase编号: 182246
• 分子式: C19H30N4O10
• 平均质量: 474.4623
• 单一同位素质量: 474.19619318
• SMILES: [C@@]1(C(=O)N[C@H](C(=O)O)CCCNC(=N)N)(CC([C@@H](C(C1)O)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1C[C@@](OC(=O)C)(CC([C@H]1OC(=O)C)O)C(=O)N[C@H](C(=O)O)CCCNC(=N)N
• InChI: InChI=1S/C19H30N4O10/c1-9(24)31-14-8-19(33-11(3)26,7-13(27)15(14)32-10(2)25)17(30)23-12(16(28)29)5-4-6-22-18(20)21/h12-15,27H,4-8H2,1-3H3,(H,23,30)(H,28,29)(H4,20,21,22)/t12-,13?,14?,15+,19-/m0/s1
• InChIKey: UMBAPUXRILOHDX-NYZSYXLISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-carbamimidamido-2-{[(1S,4R)-1,3,4-tris(acetyloxy)-5-hydroxycyclohexyl]formamido}pentanoic acid
• IUPAC传统名: (2S)-5-carbamimidamido-2-{[(1S,4R)-1,3,4-tris(acetyloxy)-5-hydroxycyclohexyl]formamido}pentanoic acid

登记号

• PubChem SID: 164238156
• PubChem CID: 42648518

理论计算性质

• Acid pKa: 3.1756084
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -4.4653034
• LogD (pH = 7.4): -4.463633
• Log P: -4.4636545
• 摩尔折射率: 117.8829 cm^3
• 极化性: 43.056107 Å^3
• 极化表面积: 227.43 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds