3-(carbamoylamino)propanoic acid

• ChemBase编号: 125406
• 分子式: C4H8N2O3
• 平均质量: 132.11792
• 单一同位素质量: 132.05349213
• SMILES: NC(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)N
• InChI: InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
• InChIKey: JSJWCHRYRHKBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylamino)propanoic acid
• IUPAC系统名: 3-(Carbamoylamino)propanoic acid
• IUPAC传统名: ureidopropionic acid
• 别名: N-氨基甲酰-β-丙氨酸; 3-酰脲丙酸; 3-Ureidopropionic acid; N-(Aminocarbonyl)-β-alanine; Carbamoyl-β-alanine; (2-Carboxyethyl)urea; 3-[(Aminocarbonyl)amino]propanoic Acid; NSC 190691; NSC 65768; 3-[(aminocarbonyl)amino]propanoic acid; N-Carbamoyl-β-alanine; 3-Ureidopropionic acid

登记号

• CAS号: 462-88-4
• MDL号: MFCD00043023
• Beilstein号: 1705263
• PubChem SID: 162219756; 24889978
• PubChem CID: 111
• CHEBI ID: 18261
• CHEMBL: 20962
• Chemspider ID: 109
• Gmelin ID: 675230
• KEGG ID: C02642
• 医学主题词(MeSH): N-carbamoyl-beta-alanine
• 维基百科标题: 3-Ureidopropionic_acid

理论计算性质

• Acid pKa: 4.2284293
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.7169795
• LogD (pH = 7.4): -4.4390745
• Log P: -1.4251617
• 摩尔折射率: 28.8233 cm^3
• 极化性: 11.164827 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White crystals; White Solid
• 熔点: 166-168°C; 170-175 °C (dec.)
• 分配系数: -1.23
• 疏水性(logP): -1.347
• pKa: 4.408
• pKb: 9.589

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 安全公开号: s22, s24/25
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (T); 95%
• 线性分子式: NH2CONHCH2CH2COOH

详细说明

Sigma Aldrich - 94295

包装
1 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 94295.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - U823800

A Uracil metabolite, and a vital compound in linking uracil to β-Alanine metabolism

参考文献

• Martinez-Gomez, A., et al.: App. Environ. Microbiol., 75, 514 (2009)
• Andersen, B., et al.: J. Mol. Biol., 382, 825 (2009)
• Yaplito-Lee, J., et al.: Mol. Gen. Metab., 93, 190 (2009)