(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid acetic acid hydrate

• ChemBase编号: 132228
• 分子式: C23H46N8O9
• 平均质量: 578.65954
• 单一同位素质量: 578.33877509
• SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N)O.CC(=O)O.O
• Canonical SMILES: CC(=O)O.NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@H]([C@H](O)C)N.O
• InChI: InChI=1S/C21H40N8O6.C2H4O2.H2O/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25;1-2(3)4;/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26);1H3,(H,3,4);1H2/t12-,13+,14+,15+,16+;;/m1../s1
• InChIKey: SMSBUFILHWPAMV-DZOCJTNESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid acetic acid hydrate
• IUPAC传统名: (2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid acetic acid hydrate
• 别名: Thr-Lys-Pro-Arg; Tuftsin acetate salt hydrate

登记号

• MDL号: MFCD11045984
• PubChem SID: 162226505
• PubChem CID: 71308534

理论计算性质

• Acid pKa: 3.4362361
• 质子受体: 11
• 质子供体: 9
• LogD (pH = 5.5): -10.3344145
• LogD (pH = 7.4): -8.261224
• Log P: -5.3488107
• 摩尔折射率: 136.7791 cm^3
• 极化性: 49.665333 Å^3
• 极化表面积: 249.98 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

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

• 纯度: ≥97% (HPLC)

详细说明

Sigma Aldrich - T5897

Amino Acid Sequence
Thr-Lys-Pro-Arg

Sigma Aldrich - T6135

Amino Acid Sequence
Thr-Lys-Pro-Arg