(2R)-3-hydroxy-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride

• ChemBase编号: 214066
• 分子式: C17H32ClN3O5S
• 平均质量: 425.97108
• 单一同位素质量: 425.17511982
• SMILES: N([C@@H](C(=O)O)C(O)C)C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)CCSC)CC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)O)C(O)C)N.Cl
• InChI: InChI=1S/C17H31N3O5S.ClH/c1-10(21)14(17(24)25)20-15(22)12-5-3-11(4-6-12)9-19-16(23)13(18)7-8-26-2;/h10-14,21H,3-9,18H2,1-2H3,(H,19,23)(H,20,22)(H,24,25);1H/t10?,11-,12-,13-,14+;/m0./s1
• InChIKey: HNCXWHFKKBQJPS-QUMWGFMHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-hydroxy-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride
• IUPAC传统名: (2R)-3-hydroxy-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride

登记号

• PubChem SID: 164269976
• PubChem CID: 52994201

理论计算性质

• Acid pKa: 3.6485245
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.6071413
• LogD (pH = 7.4): -2.6394045
• Log P: -2.6047807
• 摩尔折射率: 99.5497 cm^3
• 极化性: 39.534836 Å^3
• 极化表面积: 141.75 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