(2S)-2-amino-4-{[(3S)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid

• ChemBase编号: 109322
• 分子式: C8H16N2O4S2
• 平均质量: 268.35364
• 单一同位素质量: 268.055149
• SMILES: N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CCSSCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
• InChIKey: ZTVZLYBCZNMWCF-WDSKDSINSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-{[(3S)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid
• IUPAC传统名: (2S)-2-amino-4-{[(3S)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid
• 别名: L-HOMOCYSTINE; L-4,4′-Dithiobis(2-aminobutanoic acid); L-Homocystine; (2S)-2-amino-4-{[(3S)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid; (2S,2'S)-4,4'-Dithiobis[2-aminobutanoic Acid]; [S-(R*,R*)]-4,4'-Dithiobis[2-aminobutanoic Acid]; L-4,4'-Dithiobis[2-aminobutyric Acid]

登记号

• CAS号: 626-72-2
• EC号: 210-962-5
• MDL号: MFCD00020391
• Beilstein号: 1728583
• PubChem SID: 24895724; 24877552; 162094797
• PubChem CID: 439579

理论计算性质

• Acid pKa: 1.8009555
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.320504
• LogD (pH = 7.4): -5.326616
• Log P: -5.320484
• 摩尔折射率: 64.3818 cm^3
• 极化性: 25.817242 Å^3
• 极化表面积: 126.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Aqueous Acid
• 外观: White Solid
• 熔点: 252-257°C (dec.); 281-284 °C (dec.)(lit.)
• 比旋光度: [α]20/D +77±3°, c = 1% in 1 M HCl
• 疏水性(logP): -3.871

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 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% (TLC); ≥98.0% (NT); null%
• 级别: purum
• 产品质量级别: PREMIUM
• Empirical Formula (Hill Notation): C8H16N2O4S2

详细说明

MP Biomedicals - 05210615

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - H591360

Increased levels lead to hyperhomocysteinemia; a cardiovascular risk factor in prediction of coronary heart disease as well as being associated with congenital birth defects, pregnancy complications and cancer.

参考文献

• Geisel, J. et al.: Clin. Chem. Lab. Med., 41, 1513 (2003)
• Geisel, J. et al.: Clin. Chem. Lab. Med., 41, 1513 (2003)