tert-butyl N-({[(1S)-1-{[(1S)-2-hydroxy-1-[(4-nitrophenyl)carbamoyl]ethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamate

• ChemBase编号: 106615
• 分子式: C22H33N5O8
• 平均质量: 495.52612
• 单一同位素质量: 495.23291304
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C22H33N5O8/c1-13(2)10-16(25-18(29)11-23-21(32)35-22(3,4)5)19(30)26-17(12-28)20(31)24-14-6-8-15(9-7-14)27(33)34/h6-9,13,16-17,28H,10-12H2,1-5H3,(H,23,32)(H,24,31)(H,25,29)(H,26,30)/t16-,17-/m0/s1
• InChIKey: OWOXZWGQNSTEMY-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-({[(1S)-1-{[(1S)-2-hydroxy-1-[(4-nitrophenyl)carbamoyl]ethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamate
• IUPAC传统名: tert-butyl N-({[(1S)-1-{[(1S)-2-hydroxy-1-[(4-nitrophenyl)carbamoyl]ethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamate
• 别名: Boc-Gly-Leu-Ser-PNA; Boc-GLS-PNA; Boc-Gly-Leu-Ser-paranitroanilide

登记号

• PubChem SID: 162105550
• PubChem CID: 25108773

理论计算性质

• Acid pKa: 11.252787
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.8530694
• LogD (pH = 7.4): 0.8530155
• Log P: 0.85307014
• 摩尔折射率: 126.2905 cm^3
• 极化性: 47.992672 Å^3
• 极化表面积: 191.68 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true