methyl (2S)-2-{[(4-hydroxyphenyl)carbamoyl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 223868
• 分子式: C14H18N2O5S
• 平均质量: 326.36812
• 单一同位素质量: 326.09364269
• SMILES: C(=O)(C(=O)Nc1ccc(cc1)O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)C(=O)Nc1ccc(cc1)O
• InChI: InChI=1S/C14H18N2O5S/c1-21-14(20)11(7-8-22-2)16-13(19)12(18)15-9-3-5-10(17)6-4-9/h3-6,11,17H,7-8H2,1-2H3,(H,15,18)(H,16,19)/t11-/m0/s1
• InChIKey: PRDHDUGWCKOAOQ-NSHDSACASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279778
• PubChem CID: 49652554

理论计算性质

• Acid pKa: 9.365561
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1277297
• LogD (pH = 7.4): 1.1231469
• Log P: 1.1277884
• 摩尔折射率: 83.852 cm^3
• 极化性: 31.985983 Å^3
• 极化表面积: 104.73 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