(2S)-2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-phenylpropanamide; trifluoroacetic acid

• ChemBase编号: 156560
• 分子式: C21H19F3N2O5
• 平均质量: 436.3811696
• 单一同位素质量: 436.12460638
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](Cc1ccccc1)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.O=C([C@H](Cc1ccccc1)N)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H18N2O3.C2HF3O2/c1-12-9-18(22)24-17-11-14(7-8-15(12)17)21-19(23)16(20)10-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-9,11,16H,10,20H2,1H3,(H,21,23);(H,6,7)/t16-;/m0./s1
• InChIKey: TWTCFDQXNADDLQ-NTISSMGPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-phenylpropanamide; trifluoroacetic acid
• IUPAC传统名: (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-3-phenylpropanamide; trifluoroacetic acid
• 别名: L-Phenylalanine 4-methyl-7-coumarinylamide trifluoroacetate salt; L-Phenylalanine 7-amido-4-methylcoumarin trifluoroacetate salt

登记号

• CAS号: 108321-84-2
• MDL号: MFCD00167024
• PubChem SID: 24887254; 162250697
• PubChem CID: 16218541

理论计算性质

• Acid pKa: 13.035219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23278536
• LogD (pH = 7.4): 1.9268466
• Log P: 2.6214254
• 摩尔折射率: 93.1662 cm^3
• 极化性: 35.378387 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ~200 °C
• 荧光: λex 320 nm; λem 383 nm in methanol

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (sum of enantiomers, HPLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C19H18N2O3 · C2HF3O2

详细说明

Sigma Aldrich - 78089

Other Notes
Characterization of an aminopeptidase M-like enzyme from human skeletal muscle1