(2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-amino-4-methylpentanamido]methyl}cyclohexyl]formamido}pentanoic acid hydrochloride

• ChemBase编号: 214176
• 分子式: C20H38ClN3O4
• 平均质量: 419.98642
• 单一同位素质量: 419.25508439
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H](CC(C)C)N)CC1)[C@H](C(=O)O)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](CC(C)C)N)C.Cl
• InChI: InChI=1S/C20H37N3O4.ClH/c1-5-13(4)17(20(26)27)23-18(24)15-8-6-14(7-9-15)11-22-19(25)16(21)10-12(2)3;/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27);1H/t13?,14-,15-,16-,17-;/m0./s1
• InChIKey: CKNQDLNKTCVVSZ-HDSJWUGFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-amino-4-methylpentanamido]methyl}cyclohexyl]formamido}pentanoic acid hydrochloride
• IUPAC传统名: (2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-amino-4-methylpentanamido]methyl}cyclohexyl]formamido}pentanoic acid hydrochloride

登记号

• PubChem SID: 164270086
• PubChem CID: 52994205

理论计算性质

• Acid pKa: 3.9333503
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.045489796
• LogD (pH = 7.4): -0.07187248
• Log P: -0.03996536
• 摩尔折射率: 103.7687 cm^3
• 极化性: 41.31513 Å^3
• 极化表面积: 121.52 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds