acetic acid benzyl N-[(1S)-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamate

• ChemBase编号: 155363
• 分子式: C29H40N8O9
• 平均质量: 644.6761
• 单一同位素质量: 644.2918249
• SMILES: CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1.CC(=O)O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1.CC(=O)O
• InChI: InChI=1S/C27H36N8O7.C2H4O2/c1-17(2)23(34-27(39)42-16-18-7-4-3-5-8-18)25(38)31-15-22(36)33-21(9-6-14-30-26(28)29)24(37)32-19-10-12-20(13-11-19)35(40)41;1-2(3)4/h3-5,7-8,10-13,17,21,23H,6,9,14-16H2,1-2H3,(H,31,38)(H,32,37)(H,33,36)(H,34,39)(H4,28,29,30);1H3,(H,3,4)/t21-,23-;/m0./s1
• InChIKey: OOVPFYDKQBSPHP-IUQUCOCYSA-N

名称和登记号

名称

• IUPAC标准名: acetic acid benzyl N-[(1S)-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamate
• IUPAC传统名: acetic acid benzyl N-[(1S)-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamate
• 别名: Z-Val-Gly-Arg p-nitroanilide acetate salt

登记号

• CAS号: 86170-43-6
• EC号: 289-197-4
• MDL号: MFCD00155556
• PubChem SID: 162249501
• PubChem CID: 67711363

理论计算性质

• Acid pKa: 12.075957
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -1.1217501
• LogD (pH = 7.4): -1.1162673
• Log P: 0.80818254
• 摩尔折射率: 164.3016 cm^3
• 极化性: 58.05919 Å^3
• 极化表面积: 233.35 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: -
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C27H36N8O7