(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-aminohexanamide

• ChemBase编号: 153778
• 分子式: C16H29N5O3S
• 平均质量: 371.49816
• 单一同位素质量: 371.19911081
• SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)N)N)NC(=O)N2
• Canonical SMILES: O=C(NCCCC[C@@H](C(=O)N)N)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H29N5O3S/c17-10(15(18)23)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(24)21-14/h10-12,14H,1-9,17H2,(H2,18,23)(H,19,22)(H2,20,21,24)/t10-,11-,12-,14-/m0/s1
• InChIKey: BFTIPPVTTJTHLM-MNXVOIDGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-aminohexanamide
• IUPAC传统名: (2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-aminohexanamide
• 别名: Lys-(biotinyl)-NH2; Biocytinamide

登记号

• MDL号: MFCD01319117
• PubChem SID: 162247917
• PubChem CID: 3080879

理论计算性质

• Acid pKa: 13.491643
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -3.8434055
• LogD (pH = 7.4): -2.2359297
• Log P: -1.1559386
• 摩尔折射率: 96.4827 cm^3
• 极化性: 38.155872 Å^3
• 极化表面积: 139.34 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

安全信息

• 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

• Empirical Formula (Hill Notation): C16H29N5O3S

详细说明

Sigma Aldrich - B4309

Application
Fluorogenic reagent for specific C-terminal labeling of peptides and proteins by carboxypeptidase Y catalyzed transpeptidation reactions.