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

• ChemBase编号: 215448
• 分子式: C19H36ClN3O4
• 平均质量: 405.95984
• 单一同位素质量: 405.23943433
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)C(C)C)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](C(C)C)N)C.Cl
• InChI: InChI=1S/C19H35N3O4.ClH/c1-5-12(4)16(19(25)26)22-17(23)14-8-6-13(7-9-14)10-21-18(24)15(20)11(2)3;/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26);1H/t12?,13-,14-,15-,16-;/m0./s1
• InChIKey: HRMXOSWWYLLEDL-RZEFDKFPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271358
• PubChem CID: 52994223

理论计算性质

• Acid pKa: 3.9333525
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.41245085
• LogD (pH = 7.4): -0.43290293
• Log P: -0.40675014
• 摩尔折射率: 99.0907 cm^3
• 极化性: 39.479443 Å^3
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 9
• 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