(2S)-1-acetylpyrrolidine-2-carboxylic acid

• ChemBase编号: 18291
• 分子式: C7H11NO3
• 平均质量: 157.16714
• 单一同位素质量: 157.07389322
• SMILES: N1([C@H](C(=O)O)CCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
• InChIKey: GNMSLDIYJOSUSW-LURJTMIESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetylpyrrolidine-2-carboxylic acid
• IUPAC传统名: acetylproline
• 别名: N-乙酰-L-脯氨酸; Ac-Pro-OH; (S)-1-Acetyl-pyrrolidine-2-carboxylic acid; N-ACETYL-L-PROLINE; N-Acetyl-L-proline

登记号

• CAS号: 68-95-1
• EC号: 200-698-9
• MDL号: MFCD00020837
• Beilstein号: 83200
• PubChem SID: 160981598; 24890453
• PubChem CID: 66141

理论计算性质

• Acid pKa: 3.8935208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.099141
• LogD (pH = 7.4): -3.7041261
• Log P: -0.48719913
• 摩尔折射率: 37.6302 cm^3
• 极化性: 14.72032 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 117-118°C
• 比旋光度: -116 (c=1 in water)

安全信息

• 保存条件: 0°C
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C7H11NO3

详细说明

Sigma Aldrich - A0783

Biochem/physiol Actions
N-acetyl-L-proline is an analog of the COOH-terminal dipeptide portion of preferred substrates of angiotensin-converting enzyme (ACE). It may be used in studies of the binding of substrates and inhibitors by ACE and to differentiate the specificities of various aminoacylases.