(2S)-N-({[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}methyl)-2-(phenylformamido)butanediamide; trifluoroacetic acid

• ChemBase编号: 154683
• 分子式: C19H24F3N5O8
• 平均质量: 507.4177696
• 单一同位素质量: 507.15769741
• SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)c1ccccc1)O.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NC(=O)C[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N)[C@H](O)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H23N5O6.C2HF3O2/c1-9(23)14(15(19)26)22-13(25)8-20-17(28)11(7-12(18)24)21-16(27)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,9,11,14,23H,7-8H2,1H3,(H2,18,24)(H2,19,26)(H,20,28)(H,21,27)(H,22,25);(H,6,7)/t9-,11+,14+;/m1./s1
• InChIKey: FAAYXOTZFOVHSZ-YPMBYOOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-({[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}methyl)-2-(phenylformamido)butanediamide; trifluoroacetic acid
• IUPAC传统名: (2S)-N-({[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}methyl)-2-(phenylformamido)butanediamide; trifluoroacetic acid
• 别名: Nα-Benzoyl-L-asparaginylglycyl-L-threoninamide trifluoroacetate salt; Bz-Asn-Gly-Thr-NH2 trifluoroacetate salt; Nα-Benzoyl-Asn-Gly-Thr amide trifluoroacetate salt

登记号

• CAS号: 153919-60-9(freebase)
• MDL号: MFCD17215954
• PubChem SID: 162248821
• PubChem CID: 71311937

理论计算性质

• Acid pKa: 11.632628
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): -3.4335248
• LogD (pH = 7.4): -3.433547
• Log P: -3.4335246
• 摩尔折射率: 96.3548 cm^3
• 极化性: 37.235252 Å^3
• 极化表面积: 193.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C17H23N5O6 · xC2HF3O2

详细说明

Sigma Aldrich - 06857

Application
Enzyme substrate for testing N-glycosylation1. Nα-Benzoyl-Asn-Gly-Thr amides can function as acceptor peptides for oligosaccharyltransferases and have been used to study their activity. 2