(2R)-2-acetamido-3-[(3-hydroxypropyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanaminium

• ChemBase编号: 813441
• 分子式: C20H39N2O4S+
• 平均质量: 403.59966
• 单一同位素质量: 403.26305374
• SMILES: [NH2+](C1CCCCC1)C1CCCCC1.N([C@@H](CSCCCO)C(=O)O)C(=O)C
• Canonical SMILES: C1CCC(CC1)[NH2+]C1CCCCC1.OCCCSC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C12H23N.C8H15NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(11)9-7(8(12)13)5-14-4-2-3-10/h11-13H,1-10H2;7,10H,2-5H2,1H3,(H,9,11)(H,12,13)/p+1/t;7-/m.0/s1
• InChIKey: IAJLPGZWRSPJLM-ZLTKDMPESA-O

名称和登记号

名称

• IUPAC标准名: (2R)-2-acetamido-3-[(3-hydroxypropyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanaminium
• IUPAC传统名: (2R)-2-acetamido-3-[(3-hydroxypropyl)sulfanyl]propanoic acid; dicyclohexylammonium
• 别名: N-ACETYL-S-(3-HYDROXYPROPYL)CYSTEINE, DICYCLOHEXYLAMMONIUM SALT

登记号

• CAS号: 14369-42-7

理论计算性质

• Acid pKa: 3.9066255
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6575341
• LogD (pH = 7.4): -4.2683797
• Log P: -1.0582237
• 摩尔折射率: 53.5253 cm^3
• 极化性: 20.99114 Å^3
• 极化表面积: 86.63 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

• 纯度: 98%