(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 152329
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)CN
• Canonical SMILES: NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CC(C)C
• InChI: InChI=1S/C17H25N3O5/c1-10(2)7-13(19-15(22)9-18)16(23)20-14(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,21H,7-9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1
• InChIKey: AFWYPMDMDYCKMD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid
• 别名: 甘氨酰-L-亮氨酰-L-酪氨酸; Glycyl-L-leucyl-L-tyrosine; Gly-Leu-Tyr

登记号

• CAS号: 4306-24-5
• EC号: 224-319-1
• MDL号: MFCD00043036
• Beilstein号: 2179546
• PubChem SID: 24873040; 162246474
• PubChem CID: 96817

理论计算性质

• Acid pKa: 3.5862014
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.8780935
• LogD (pH = 7.4): -2.0017285
• Log P: -1.8792349
• 摩尔折射率: 90.8717 cm^3
• 极化性: 35.707424 Å^3
• 极化表面积: 141.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 比旋光度: [α]20/D -40±3°, c = 1% in 1 M HCl

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

产品相关信息

• 纯度: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C17H25N3O5

详细说明

Sigma Aldrich - 50340

包装
250 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 50340.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.