methyl (2S)-4-(methylsulfanyl)-2-{[(2-phenylethyl)carbamoyl]amino}butanoate

• ChemBase编号: 199040
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCCc1ccccc1)CCSC
• InChI: InChI=1S/C15H22N2O3S/c1-20-14(18)13(9-11-21-2)17-15(19)16-10-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,16,17,19)/t13-/m0/s1
• InChIKey: KVNSXYKPQJVOPP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-(methylsulfanyl)-2-{[(2-phenylethyl)carbamoyl]amino}butanoate
• IUPAC传统名: methyl (2S)-4-(methylsulfanyl)-2-{[(2-phenylethyl)carbamoyl]amino}butanoate

登记号

• PubChem SID: 164254950
• PubChem CID: 1754083

理论计算性质

• Acid pKa: 14.822453
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9407226
• LogD (pH = 7.4): 1.9407226
• Log P: 1.9407226
• 摩尔折射率: 84.7399 cm^3
• 极化性: 33.080578 Å^3
• 极化表面积: 67.43 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

• 分类: Derivatives & analogs of Natural Compounds