(2S)-1-[(3S)-4-(1H-imidazol-4-yl)-3-{[(3R,6R)-6-methyl-5-oxothiomorpholin-3-yl]formamido}butanoyl]pyrrolidine-2-carboxylic acid; trifluoroacetic acid

• ChemBase编号: 154716
• 分子式: C20H26F3N5O7S
• 平均质量: 537.5099496
• 单一同位素质量: 537.15050386
• SMILES: C[C@@H]1C(=O)N[C@@H](CS1)C(=O)N[C@@H](Cc1c[nH]cn1)CC(=O)N1CCC[C@H]1C(=O)O.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@@H](Cc1c[nH]cn1)CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C18H25N5O5S.C2HF3O2/c1-10-16(25)22-13(8-29-10)17(26)21-11(5-12-7-19-9-20-12)6-15(24)23-4-2-3-14(23)18(27)28;3-2(4,5)1(6)7/h7,9-11,13-14H,2-6,8H2,1H3,(H,19,20)(H,21,26)(H,22,25)(H,27,28);(H,6,7)/t10-,11+,13+,14+;/m1./s1
• InChIKey: YUARRBAFDZBNIK-JSQNCYBOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(3S)-4-(1H-imidazol-4-yl)-3-{[(3R,6R)-6-methyl-5-oxothiomorpholin-3-yl]formamido}butanoyl]pyrrolidine-2-carboxylic acid; trifluoroacetic acid
• IUPAC传统名: (2S)-1-[(3S)-4-(1H-imidazol-4-yl)-3-{[(3R,6R)-6-methyl-5-oxothiomorpholin-3-yl]formamido}butanoyl]pyrrolidine-2-carboxylic acid; trifluoroacetic acid
• 别名: CG-3703; (2R)-2-Mercaptopropanoyl-L-cysteinyl-L-histidyl-prolinamide; (3R,6R)-6-methyl-5-oxo-3-thiomorpholinecarbonyl-L-histidyl-L-Prolinamide; CNK-602A; NS-3; cyclic (1>2)-sulfide; Montirelin trifluoroacetate salt

登记号

• MDL号: MFCD16879006
• PubChem SID: 162248854
• PubChem CID: 71311951

理论计算性质

• Acid pKa: 3.4571226
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.826934
• LogD (pH = 7.4): -3.687783
• Log P: -2.7963185
• 摩尔折射率: 104.305 cm^3
• 极化性: 40.689903 Å^3
• 极化表面积: 144.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: ≥1 mg/mL
• 外观: white to off-white powder

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C17H24N6O4S · xC2HF3O2

详细说明

Sigma Aldrich - M1699

Biochem/physiol Actions
Montirelin is a potent, biologically stable TRH analog with Ki = 35.2 nM for brain receptor binding.