(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid

• ChemBase编号: 39324
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: c1(ccccc1)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1ccccc1)CC(=O)O
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
• InChIKey: JTNQFJPZRTURSI-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
• IUPAC传统名: (3R)-3-[(tert-butoxycarbonyl)amino]-3-phenylpropanoic acid
• 别名: (R)-3-(Boc-氨基)-3-苯基丙酸; Boc-beta-Phe-OH; (R)-3-(Boc-amino)-3-phenylpropionic acid; Boc-L-β-phenylalanine; Boc-β-Phe-OH; (R)-3-(Boc-amino)-3-phenylpropionic acid

登记号

• CAS号: 161024-80-2
• MDL号: MFCD01320859
• Beilstein号: 5404389
• PubChem SID: 161002631; 24846437
• PubChem CID: 7009108

理论计算性质

• Acid pKa: 4.4884467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3152822
• LogD (pH = 7.4): -0.4524257
• Log P: 2.3658748
• 摩尔折射率: 69.8586 cm^3
• 极化性: 27.496412 Å^3
• 极化表面积: 75.63 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

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥96.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C14H19NO4

详细说明

Sigma Aldrich - 09794

Application
Boc-L-β-Phenylalanine is an N-terminal protected amino acid used in solid-phase peptide synthesis (SPPS) to make peptides containing β-phenylalanine residues.
Biochem/physiol Actions
Boc-L-β-phenylalanine may be useful in the synthesis of anti-microbial β-peptides.