(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid

• ChemBase编号: 92980
• 分子式: C7H14N2O4S
• 平均质量: 222.26206
• 单一同位素质量: 222.06742794
• SMILES: S(CC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)CCSC[C@@H](C(=O)O)N
• InChI: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
• InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
• IUPAC传统名: L-cystathionine
• 别名: L-CYSTATHIONINE; (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine; L-Cystathionine; (2S)-2-Amino-4-{[(2R)-2-amino-2-carboxyethyl]thio}butanoic acid; L-(+)-Cystathionine; S-[(2R)-2-Amino-2-carboxyethyl]-L-homocysteine; [R-(R*,S*)]-2-Amino-4-[(2-amino-2-carboxyethyl)thio]butanoic Acid

登记号

• CAS号: 56-88-2
• EC号: 200-295-8
• MDL号: MFCD00036685
• Beilstein号: 2505200
• PubChem SID: 24849836; 162079678; 24892965
• PubChem CID: 439258

理论计算性质

• Acid pKa: 1.7937987
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.8184667
• LogD (pH = 7.4): -5.8285646
• Log P: -5.818502
• 摩尔折射率: 51.5689 cm^3
• 极化性: 20.893393 Å^3
• 极化表面积: 126.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Aqueous Acid
• 外观: White to Off-White Solid
• 熔点: >276°C dec.; 312°C
• 比旋光度: [α]20/D +21±3°, c = 1% in 1 M HCl

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Irritant/Store at -20oC
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ~90% (TLC); ≥90.0% (TLC)
• 级别: technical
• Empirical Formula (Hill Notation): C7H14N2O4S

详细说明

MP Biomedicals - 05209557

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR9895T

Intermediate in trans-sulfuration whereby the sulfur of methionine is transferred via homocysteine to cysteine. Collection Czechoslov.

Sigma Aldrich - C7505

包装
10 mg in autosmp vl
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C7505.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C7505.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - C989500

Intermediate in transsulfuration whereby the mammal transfers the sulfur of methionine via homocysteine to cysteine.

参考文献

• Prochazka, Z., et al.: Collection Czechoslov. Chem. Commun., 45, 1982 (1980)
• Yorek, M.A. & Spector, A.A.: Prog. Clin. Biol. Res., 179, 361 (1985)