(2S)-2-({[(2-methoxyphenyl)methyl]carbamoyl}amino)-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 200393
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)NCc1c(OC)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C14H20N2O4S/c1-20-12-6-4-3-5-10(12)9-15-14(19)16-11(13(17)18)7-8-21-2/h3-6,11H,7-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
• InChIKey: RUKQOLMGYIRNOZ-NSHDSACASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256303
• PubChem CID: 1757754

理论计算性质

• Acid pKa: 3.6309867
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.51696134
• LogD (pH = 7.4): -1.983478
• Log P: 1.3484961
• 摩尔折射率: 81.679 cm^3
• 极化性: 31.698328 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 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