methyl 2-[(2R)-5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanamido]-3-methylbutanoate

• ChemBase编号: 186916
• 分子式: C19H31N5O5S
• 平均质量: 441.54494
• 单一同位素质量: 441.20459012
• SMILES: S(=O)(=O)(N[C@@H](C(=O)NC(C(=O)OC)C(C)C)CCCNC(=N)N)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C(C(C)C)NC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)CCCNC(=N)N
• InChI: InChI=1S/C19H31N5O5S/c1-12(2)16(18(26)29-4)23-17(25)15(6-5-11-22-19(20)21)24-30(27,28)14-9-7-13(3)8-10-14/h7-10,12,15-16,24H,5-6,11H2,1-4H3,(H,23,25)(H4,20,21,22)/t15-,16?/m1/s1
• InChIKey: IMIDYOIXFVGFJC-AAFJCEBUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2R)-5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanamido]-3-methylbutanoate
• IUPAC传统名: methyl 2-[(2R)-5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanamido]-3-methylbutanoate

登记号

• PubChem SID: 164242826
• PubChem CID: 16396691

理论计算性质

• Acid pKa: 10.344536
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.4647968
• LogD (pH = 7.4): -1.3988241
• Log P: 0.5487386
• 摩尔折射率: 123.2202 cm^3
• 极化性: 44.530632 Å^3
• 极化表面积: 163.47 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds