(2S)-2-amino-4-sulfanylbutanoic acid

• ChemBase编号: 4005
• 分子式: C4H9NO2S
• 平均质量: 135.18476
• 单一同位素质量: 135.03539953
• SMILES: N[C@@H](CCS)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CCS
• InChI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
• InChIKey: FFFHZYDWPBMWHY-VKHMYHEASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-sulfanylbutanoic acid
• IUPAC传统名: L-homocysteine; C4H9NO2S
• 别名: (S)-2-Amino-4-mercaptobutyric acid; L-Homocysteine; 2-Amino-4-Mercapto-Butyric Acid

登记号

• CAS号: 6027-13-0
• EC号: 227-891-0
• MDL号: MFCD00151320
• PubChem SID: 46507349; 160967440
• PubChem CID: 91552

理论计算性质

JChem

• Acid pKa: 2.4585538
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.5765834
• LogD (pH = 7.4): -2.580165
• Log P: -2.5764673
• 摩尔折射率: 32.935 cm^3
• 极化性: 13.237369 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.29
• LOG S: -0.96
• 溶解度: 1.48e+01 g/l

分子性质

理化性质

• 比旋光度: [α]/D 25.5±1.5°, c = 1 in 1 M HCl

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (NT)
• 线性分子式: HSCH2CH2CH(NH2)COOH

详细说明

DrugBank - DB04422

• Drug Groups: experimental
• Description: A thiol-containing amino acid formed by a demethylation of METHIONINE. [PubChem]

Sigma Aldrich - 69453

Biochem/physiol Actions
Elevated homocysteine levels in plasma and tissue are associated with brain atrophy in Alzheimer′s disease as well as in healthy eldery subjects. Increased homocysteine is due to deficiencies in vitamin B status, specifically folate, B6 and B12 vitamins, which act as cofactors for enzymes involved in homocysteine metabolism.1