(2R)-2-acetamidopropanoic acid

• ChemBase编号: 2250
• 分子式: C5H9NO3
• 平均质量: 131.12986
• 单一同位素质量: 131.05824315
• SMILES: C[C@@H](NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N[C@@H](C(=O)O)C
• InChI: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m1/s1
• InChIKey: KTHDTJVBEPMMGL-GSVOUGTGSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-acetamidopropanoic acid
• IUPAC传统名: N-acetylalanine; @N-acetylalanine
• 别名: (R)-2-AcetaMidopropanoic acid; N-Acetyl-D-alanine; N-ACETYL-D-ALANINE; N-Acetylalanine

登记号

• CAS号: 19436-52-3; 97-69-8
• EC号: 243-066-8
• MDL号: MFCD00063133
• PubChem SID: 24890850; 160965703; 46504953
• PubChem CID: 132213

理论计算性质

JChem

• Acid pKa: 3.8892276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3759453
• LogD (pH = 7.4): -3.9789882
• Log P: -0.7598647
• 摩尔折射率: 29.9411 cm^3
• 极化性: 11.793255 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.53
• LOG S: -0.48
• 溶解度: 4.36e+01 g/l

分子性质

安全信息

• 保存条件: 0°C
• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C5H9NO3

详细说明

DrugBank - DB02518

Drug information: experimental

Sigma Aldrich - A4375

Biochem/physiol Actions
N-Acetyl-D-alanine may be used with other D-aminoacylated amino acids as a substrate for the identification, differentiation and characterization of D-aminoacylase(s)/amidohydrolase(s). N-acetyl-D-alanine may be used to study aglycon pocket specific binding on vancomycin.