(2S)-2-aminohexanedioic acid

• ChemBase编号: 110984
• 分子式: C6H11NO4
• 平均质量: 161.15584
• 单一同位素质量: 161.06880784
• SMILES: N[C@@H](CCCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
• InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-aminohexanedioic acid
• IUPAC传统名: L-2-aminoadipic acid; aminoadipate
• 别名: L-2-氨基己二酸; H-2-Aad-OH; L-2-Aminoadipic acid; L-ORNITHINE MONO HCl; (S)-2-Aminohexanedioic acid; L-Homoglutamic acid; Aad; L-2-Aminoadipic acid

登记号

• CAS号: 1118-90-7; 3184-13-2
• MDL号: MFCD00002636
• Beilstein号: 1724348
• PubChem SID: 162096525; 24278234
• PubChem CID: 92136

理论计算性质

• Acid pKa: 2.0144308
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8650444
• LogD (pH = 7.4): -5.627056
• Log P: -2.799617
• 摩尔折射率: 35.8887 cm^3
• 极化性: 14.494345 Å^3
• 极化表面积: 100.62 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: 203-205 °C (dec.); 203-205 °C (dec.)(lit.); ca 206°C dec.
• 比旋光度: [α]20/D +25.0±0.5°, c = 5% in 6 M HCl; +25 (c=2 in 5N HCl)

安全信息

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

药理学性质

• 相关基因信息: human ... GLUL(2752), LGSN(51557)rat ... Grm1(24414), Grm2(24415), Grm4(24417), Grm5(24418), Grm6(24419)

产品相关信息

• 纯度: ≥97.0% (NT); ≥98% (TLC); 98%
• 线性分子式: HO2C(CH2)3CH(NH2)CO2H

详细说明

MP Biomedicals - 05217320

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A7275

Biochem/physiol Actions
Glutamine synthetase inhibitor; gliotoxin.
包装
1, 5 g in poly bottle
100, 250 mg in poly bottle

Sigma Aldrich - 06653

Other Notes
Constituent of the Arnstein tripeptide, a precursor of the penicillins and cephalosporins 1,2; Chirally specific synthesis of (S)-(+)-cryptopleurine 3; In the synthesis of retrohydroxamate analogues of the microbial iron-transport agent ferrichrome 4