2-{2-[(2S)-2-amino-3-phenylpropanamido]acetamido}acetic acid

• ChemBase编号: 102688
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: N[C@H](C(=O)NCC(=O)NCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C13H17N3O4/c14-10(6-9-4-2-1-3-5-9)13(20)16-7-11(17)15-8-12(18)19/h1-5,10H,6-8,14H2,(H,15,17)(H,16,20)(H,18,19)/t10-/m0/s1
• InChIKey: NAXPHWZXEXNDIW-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2S)-2-amino-3-phenylpropanamido]acetamido}acetic acid
• IUPAC传统名: {2-[(2S)-2-amino-3-phenylpropanamido]acetamido}acetic acid
• 别名: L-ALANYL GLYCYLGLYCINE; L-PHENYLALANYL GLYCYLGLYCINE; Phe-Gly-Gly

登记号

• CAS号: 23576-42-3
• MDL号: MFCD00037785
• PubChem SID: 24898416; 162088189
• PubChem CID: 152644

理论计算性质

• Acid pKa: 3.4265072
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.3969758
• LogD (pH = 7.4): -3.5536144
• Log P: -3.400322
• 摩尔折射率: 70.7233 cm^3
• 极化性: 27.740286 Å^3
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C
• 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): C13H17N3O4

详细说明

MP Biomedicals - 05210410

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102632

Crystalline

Sigma Aldrich - P3501

Amino Acid Sequence
Phe-Gly-Gly
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P3501.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.