2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)acetic acid

• ChemBase编号: 201779
• 分子式: C18H31N3O6S
• 平均质量: 417.52024
• 单一同位素质量: 417.19335673
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H31N3O6S/c1-18(2,3)27-17(26)20-13(7-10-28-4)16(25)21-8-5-12(6-9-21)15(24)19-11-14(22)23/h12-13H,5-11H2,1-4H3,(H,19,24)(H,20,26)(H,22,23)/t13-/m0/s1
• InChIKey: KQTIAVNZVXKFNK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)acetic acid
• IUPAC传统名: ({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)acetic acid

登记号

• PubChem SID: 164257689
• PubChem CID: 7088343

理论计算性质

• Acid pKa: 3.6973376
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.628339
• LogD (pH = 7.4): -3.1334975
• Log P: 0.17305137
• 摩尔折射率: 105.26 cm^3
• 极化性: 41.19005 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 10
• 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