2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-carboxybutanamido}-4-carboxybutanamido)-4-methylpentanoic acid

• ChemBase编号: 103876
• 分子式: C31H47N5O10
• 平均质量: 649.73238
• 单一同位素质量: 649.33229273
• SMILES: CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(=O)O
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCC(=O)O)CCC(=O)O)NC(=O)C(Cc1ccccc1)N)C
• InChI: InChI=1S/C31H47N5O10/c1-17(2)14-23(35-27(41)20(32)16-19-8-6-5-7-9-19)30(44)34-21(10-12-25(37)38)28(42)33-22(11-13-26(39)40)29(43)36-24(31(45)46)15-18(3)4/h5-9,17-18,20-24H,10-16,32H2,1-4H3,(H,33,42)(H,34,44)(H,35,41)(H,36,43)(H,37,38)(H,39,40)(H,45,46)
• InChIKey: JNBCIUTTWUUDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-carboxybutanamido}-4-carboxybutanamido)-4-methylpentanoic acid
• IUPAC传统名: 2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-carboxybutanamido}-4-carboxybutanamido)-4-methylpentanoic acid
• 别名: Phe-Leu-Glu-Glu-Leu; PHE-LEU-GLU-GLU-LEU

登记号

• CAS号: 69729-06-2
• MDL号: MFCD00076877
• PubChem SID: 162103205; 24898663
• PubChem CID: 4624748

理论计算性质

• Acid pKa: 3.0973146
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -4.821684
• LogD (pH = 7.4): -8.185372
• Log P: -1.8448677
• 摩尔折射率: 163.2339 cm^3
• 极化性: 64.4645 Å^3
• 极化表面积: 254.32 Å^2
• 可自由旋转的化学键: 21
• 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)

详细说明

MP Biomedicals - 02153161

Useful as a substrate for studies of the γ-carboxylation of glutamic acid by the vitamin K-dependent carboxylation system.

Sigma Aldrich - P5523

Substrates
Substrate for vitamin K-dependent carboxylation studies.