(2R)-2-acetamido-3-{[(2-phenylethyl)carbamothioyl]sulfanyl}propanoic acid

• ChemBase编号: 159402
• 分子式: C14H18N2O3S2
• 平均质量: 326.43432
• 单一同位素质量: 326.07588445
• SMILES: c1cccc(c1)CCNC(=S)SC[C@H](NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)CSC(=S)NCCc1ccccc1
• InChI: InChI=1S/C14H18N2O3S2/c1-10(17)16-12(13(18)19)9-21-14(20)15-8-7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t12-/m0/s1
• InChIKey: BPWJNEDSCLPNGK-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-acetamido-3-{[(2-phenylethyl)carbamothioyl]sulfanyl}propanoic acid
• IUPAC传统名: (2R)-2-acetamido-3-{[(2-phenylethyl)carbamothioyl]sulfanyl}propanoic acid
• 别名: 2-Acetylamino-3-phenethylthiocarbamoylsulfanyl-propionic Acid; N-Acetyl-S-[N-(2-phenylethyl)thiocarbamoyl]-L-cysteine

登记号

• CAS号: 131918-97-3
• PubChem SID: 162253537
• PubChem CID: 9797425

理论计算性质

• Acid pKa: 3.870881
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.28486165
• LogD (pH = 7.4): -1.5249074
• Log P: 1.9224292
• 摩尔折射率: 88.0671 cm^3
• 极化性: 34.449627 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Off-White Solid
• 熔点: 55-58°C

详细说明

Toronto Research Chemicals - A187360

An enzyme inhibitor of human liver microsome

参考文献

• Ding, J., et al.: chem. Res. Toxicol., 9, 6, 932 (1996)
• Vermeulen, M., et al.: Eur. J. Med. Chem. Chim. Ther., 38, 7-8, 729 (2003)