methyl (2S)-3-(3-carbamimidoylphenyl)-2-[2-(4-methylbenzenesulfonamido)acetamido]propanoate

• ChemBase编号: 1511
• 分子式: C20H24N4O5S
• 平均质量: 432.49336
• 单一同位素质量: 432.14674089
• SMILES: N([C@@H](Cc1cccc(c1)C(=N)N)C(=O)OC)C(=O)CNS(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: COC(=O)[C@H](Cc1cccc(c1)C(=N)N)NC(=O)CNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1
• InChIKey: YAEIKQDHLCFGAA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-(3-carbamimidoylphenyl)-2-[2-(4-methylbenzenesulfonamido)acetamido]propanoate
• IUPAC传统名: methyl (2S)-3-(3-carbamimidoylphenyl)-2-[2-(4-methylbenzenesulfonamido)acetamido]propanoate
• 别名: Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester

登记号

• CAS号: 133397-81-6
• PubChem SID: 46505569; 160964969
• PubChem CID: 131624

理论计算性质

JChem

• Acid pKa: 10.3234625
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.4339467
• LogD (pH = 7.4): -1.3630056
• Log P: 0.53725266
• 摩尔折射率: 122.5964 cm^3
• 极化性: 43.733124 Å^3
• 极化表面积: 151.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.43
• LOG S: -4.04
• 溶解度: 3.92e-02 g/l

详细说明

DrugBank - DB01737

Drug information: experimental