(2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid; nitric acid

• ChemBase编号: 133841
• 分子式: C10H17N5O6
• 平均质量: 303.27188
• 单一同位素质量: 303.11788329
• SMILES: Cn1cncc1C[C@@H](C(=O)O)NC(=O)CCN.[N+](=O)(O)[O-]
• Canonical SMILES: [O-][N+](=O)O.NCCC(=O)N[C@H](C(=O)O)Cc1cncn1C
• InChI: InChI=1S/C10H16N4O3.HNO3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11;2-1(3)4/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17);(H,2,3,4)/t8-;/m0./s1
• InChIKey: OLWOKAYJAHHSNY-QRPNPIFTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid; nitric acid
• IUPAC传统名: acid, nitric; anserine
• 别名: β-Alanyl-3-methylhistidine 硝酸盐; Amp29-ol; Annamycinol; β-Ala-3-methyl-His nitrate salt; L-Anserine nitrate salt

登记号

• CAS号: 10030-52-1
• EC号: 233-079-7
• MDL号: MFCD00037001
• PubChem SID: 24890509; 162228118
• PubChem CID: 112071

理论计算性质

• Acid pKa: 3.4429698
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.7580523
• LogD (pH = 7.4): -4.277649
• Log P: -4.2646613
• 摩尔折射率: 60.4586 cm^3
• 极化性: 23.294943 Å^3
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

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

详细说明

Sigma Aldrich - A1131

Biochem/physiol Actions
L-Anserine s a dipeptide found in most animal tissues. In model systems it is a potent antioxidant and scavener of hydroxyl radicals. It inhibits nonenzymatic protein glycation induced by aldose and ketose reducing sugars. It is much less potent than L-carnosine as an inhibitor of protein-protein crosslinking.
Linkage
Anserine is a naturally occurring methylated analog of carnosine.

Toronto Research Chemicals - A675500

Annamycin analog.