(2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid

• ChemBase编号: 202227
• 分子式: C26H33N3O6S2
• 平均质量: 547.68672
• 单一同位素质量: 547.18107779
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H33N3O6S2/c1-18-8-10-21(11-9-18)37(34,35)28-22(14-17-36-2)25(31)29-15-12-20(13-16-29)24(30)27-23(26(32)33)19-6-4-3-5-7-19/h3-11,20,22-23,28H,12-17H2,1-2H3,(H,27,30)(H,32,33)/t22-,23-/m0/s1
• InChIKey: OZSFTISQEJOMNF-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid
• IUPAC传统名: (S)-({1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)(phenyl)acetic acid

登记号

• PubChem SID: 164258137
• PubChem CID: 16400031

理论计算性质

• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 3.7056596
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7658618
• LogD (pH = 7.4): -0.74439067
• Log P: 2.5592163
• 摩尔折射率: 142.9799 cm^3
• 极化性: 56.212673 Å^3
• 极化表面积: 132.88 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds