[(4-{2-[(2R)-2-[3-(2-bromoacetamido)propanamido]-3-hydroxypropanamido]ethyl}phenyl)carbamoyl]formic acid

• ChemBase编号: 2498
• 分子式: C18H23BrN4O7
• 平均质量: 487.30182
• 单一同位素质量: 486.0750111
• SMILES: OC[C@@H](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(=O)O)cc1
• Canonical SMILES: BrCC(=O)NCCC(=O)N[C@@H](C(=O)NCCc1ccc(cc1)NC(=O)C(=O)O)CO
• InChI: InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m1/s1
• InChIKey: IYAWTDCWUJJPHZ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{2-[(2R)-2-[3-(2-bromoacetamido)propanamido]-3-hydroxypropanamido]ethyl}phenyl)carbamoyl]formic acid
• IUPAC传统名: [(4-{2-[(2R)-2-[3-(2-bromoacetamido)propanamido]-3-hydroxypropanamido]ethyl}phenyl)carbamoyl]formic acid
• 别名: N-[4-(2-{2-[3-(2-Bromo-Acetylamino)-Propionylamino]-3-Hydroxy-Propionylamino}-Ethyl)-Phenyl]-Oxalamic Acid

登记号

• PubChem SID: 160965948; 46507801
• PubChem CID: 17753978

理论计算性质

JChem

• Acid pKa: 2.7920685
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -3.9728136
• LogD (pH = 7.4): -4.819721
• Log P: -1.3250338
• 摩尔折射率: 109.4688 cm^3
• 极化性: 41.484035 Å^3
• 极化表面积: 173.93 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.25
• LOG S: -3.95
• 溶解度: 5.45e-02 g/l

详细说明

DrugBank - DB02784

Drug information: experimental