2-{[(tert-butoxy)carbonyl]amino}-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid

• ChemBase编号: 178016
• 分子式: C14H26N2O5S3
• 平均质量: 398.56164
• 单一同位素质量: 398.10038494
• SMILES: CS(=O)CCCCNC(=S)SCC(NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: CS(=O)CCCCNC(=S)SCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O5S3/c1-14(2,3)21-12(19)16-10(11(17)18)9-23-13(22)15-7-5-6-8-24(4)20/h10H,5-9H2,1-4H3,(H,15,22)(H,16,19)(H,17,18)
• InChIKey: SMSAWDJFJGJRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid
• 别名: D,L-Sulforaphane Boc-L-cysteine

登记号

• PubChem SID: 164233926
• PubChem CID: 45040446

理论计算性质

• Acid pKa: 4.0061536
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.774594
• LogD (pH = 7.4): -2.6387527
• Log P: 0.73266673
• 摩尔折射率: 102.3673 cm^3
• 极化性: 40.278915 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Pale Yellow Foam-like Solid