(2S)-4-carbamoyl-2-acetamidobutanoic acid

• ChemBase编号: 3785
• 分子式: C7H12N2O4
• 平均质量: 188.18118
• 单一同位素质量: 188.07970687
• SMILES: CC(=O)N[C@@H](CCC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
• InChIKey: KSMRODHGGIIXDV-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-carbamoyl-2-acetamidobutanoic acid
• IUPAC传统名: N-acetyl-L-glutamine
• 别名: N-α-乙酰-L-谷氨酸; Ac-Gln-OH; N-alpha-Acetyl-L-glutamine; Aceglutamide; Acutil-S; Nα-Acetyl-L-glutamine; N-Acetyl-L-Glutamine; (S)-2-Acetamido-5-amino-5-oxopentanoic acid

登记号

• CAS号: 2490-97-3; 35305-74-9
• EC号: 219-647-7
• MDL号: MFCD00038159
• Beilstein号: 1727471
• 默克索引号: 1425
• PubChem SID: 24891229; 46508739; 24845146; 160967222
• PubChem CID: 182230

理论计算性质

JChem

• Acid pKa: 3.7563348
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6643384
• LogD (pH = 7.4): -5.2018514
• Log P: -1.919958
• 摩尔折射率: 42.5537 cm^3
• 极化性: 16.754286 Å^3
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.17
• LOG S: -0.93
• 溶解度: 2.19e+01 g/l

分子性质

理化性质

• 熔点: 197°C; 206-208 °C; ca 206°C dec.
• 比旋光度: [α]20/D -12.4±0.5°, c = 2.5% in H2O; -12 (c=3 in water)

安全信息

• 保存条件: 2-8°C
• 德国WGK号: 3
• TSCA收录: 是
• 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: ≥99.0% (T); 95+%; 97%; 99%
• 级别: puriss.
• 燃烧残渣: ≤0.05%
• Empirical Formula (Hill Notation): C7H12N2O4

详细说明

MP Biomedicals - 02100099

Crystalline

DrugBank - DB04167

Drug information: experimental

Sigma Aldrich - A9125

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A9125.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.