(2R)-5-carbamimidamido-2-{[1-(4-methylbenzenesulfonyl)piperidin-2-yl]formamido}pentanoic acid

• ChemBase编号: 189353
• 分子式: C19H29N5O5S
• 平均质量: 439.52906
• 单一同位素质量: 439.18894005
• SMILES: S(=O)(=O)(N1C(C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CCCC1)c1ccc(cc1)C
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)C1CCCCN1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H29N5O5S/c1-13-7-9-14(10-8-13)30(28,29)24-12-3-2-6-16(24)17(25)23-15(18(26)27)5-4-11-22-19(20)21/h7-10,15-16H,2-6,11-12H2,1H3,(H,23,25)(H,26,27)(H4,20,21,22)/t15-,16?/m1/s1
• InChIKey: YELXMXCHBJNWFW-AAFJCEBUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-carbamimidamido-2-{[1-(4-methylbenzenesulfonyl)piperidin-2-yl]formamido}pentanoic acid
• IUPAC传统名: (2R)-5-carbamimidamido-2-{[1-(4-methylbenzenesulfonyl)piperidin-2-yl]formamido}pentanoic acid

登记号

• PubChem SID: 164245263
• PubChem CID: 16397306

理论计算性质

• Acid pKa: 3.11044
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.012797
• LogD (pH = 7.4): -1.0113609
• Log P: -1.011385
• 摩尔折射率: 121.7456 cm^3
• 极化性: 43.575306 Å^3
• 极化表面积: 165.68 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