(2S)-2-amino-5-carbamimidamido-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]pentanamide

• ChemBase编号: 106271
• 分子式: C16H18F3N5O3
• 平均质量: 385.3410296
• 单一同位素质量: 385.13617412
• SMILES: N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)N
• InChI: InChI=1S/C16H18F3N5O3/c17-16(18,19)10-7-13(25)27-12-6-8(3-4-9(10)12)24-14(26)11(20)2-1-5-23-15(21)22/h3-4,6-7,11H,1-2,5,20H2,(H,24,26)(H4,21,22,23)/t11-/m0/s1
• InChIKey: RYBOTHZSIIZGKV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-5-carbamimidamido-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]pentanamide
• IUPAC传统名: (2S)-2-amino-5-carbamimidamido-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pentanamide
• 别名: Arg-AFC; R-AFC; L-Arg-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105377
• PubChem CID: 25108493

理论计算性质

• Acid pKa: 12.890003
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -4.3086524
• LogD (pH = 7.4): -2.613506
• Log P: 0.02452243
• 摩尔折射率: 102.9055 cm^3
• 极化性: 33.745518 Å^3
• 极化表面积: 143.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 03AFC002

A fluorogenic substrate for Cathepsin H.

参考文献

• Kanaoka, Y. et al., Chem. Pharm. Bul., 25:3126 (1997).
• Rothe, M. and Dodt, J. et al., Eur. J. Biochem., 210:759 (1992).