(2S)-3-methyl-2-({1-[(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)pentanoic acid

• ChemBase编号: 203493
• 分子式: C25H39N3O6S
• 平均质量: 509.65866
• 单一同位素质量: 509.25595698
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(CC)C)CC1)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C)C
• InChI: InChI=1S/C25H39N3O6S/c1-6-18(5)22(25(31)32)26-23(29)19-11-13-28(14-12-19)24(30)21(15-16(2)3)27-35(33,34)20-9-7-17(4)8-10-20/h7-10,16,18-19,21-22,27H,6,11-15H2,1-5H3,(H,26,29)(H,31,32)/t18?,21-,22-/m0/s1
• InChIKey: PTQHESDZOGJFKJ-VRJTXETASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-({1-[(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)pentanoic acid
• IUPAC传统名: (2S)-3-methyl-2-({1-[(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)pentanoic acid

登记号

• PubChem SID: 164259403
• PubChem CID: 16400767

理论计算性质

• Acid pKa: 3.936899
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5561
• LogD (pH = 7.4): -0.06827909
• Log P: 3.1262968
• 摩尔折射率: 133.2974 cm^3
• 极化性: 52.77793 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds