4-{[5-amino-1-({1-[(1-carboxyethyl)carbamoyl]ethyl}carbamoyl)pentyl]carbamoyl}-2-(2-aminopropanamido)butanoic acid

• ChemBase编号: 155462
• 分子式: C20H36N6O8
• 平均质量: 488.53524
• 单一同位素质量: 488.25946214
• SMILES: CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)C)C)NC(=O)CCC(C(=O)O)NC(=O)C(N)C
• InChI: InChI=1S/C20H36N6O8/c1-10(22)16(28)26-14(20(33)34)7-8-15(27)25-13(6-4-5-9-21)18(30)23-11(2)17(29)24-12(3)19(31)32/h10-14H,4-9,21-22H2,1-3H3,(H,23,30)(H,24,29)(H,25,27)(H,26,28)(H,31,32)(H,33,34)
• InChIKey: MCIBYIIODNXVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-amino-1-({1-[(1-carboxyethyl)carbamoyl]ethyl}carbamoyl)pentyl]carbamoyl}-2-(2-aminopropanamido)butanoic acid
• IUPAC传统名: 4-{[5-amino-1-({1-[(1-carboxyethyl)carbamoyl]ethyl}carbamoyl)pentyl]carbamoyl}-2-(2-aminopropanamido)butanoic acid
• 别名: Peptidoglycan pentapeptide; Ala-D-γ-Glu-Lys-D-Ala-D-Ala

登记号

• CAS号: 2614-55-3
• MDL号: MFCD00133044
• PubChem SID: 24890467; 162249600
• PubChem CID: 4294676

理论计算性质

• Acid pKa: 3.0360136
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -7.7390556
• LogD (pH = 7.4): -7.774335
• Log P: -7.7368436
• 摩尔折射率: 117.7895 cm^3
• 极化性: 46.745827 Å^3
• 极化表面积: 243.04 Å^2
• 可自由旋转的化学键: 16
• 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)
• Empirical Formula (Hill Notation): C20H36N6O8

详细说明

Sigma Aldrich - A0910

Amino Acid Sequence
Ala-Glu-Lys-Ala-Ala
Biochem/physiol Actions
L-Ala-D-Glu-gamma-L-Lys-D-Ala-D-Ala, peptidoglycan pentapeptide, is the antigenic peptide determinant of peptidoglycan useful in studies of mechanisms of action of glycopeptide antibiotics.