(2S)-2-amino-3-(4-iodophenyl)propanoic acid

• ChemBase编号: 3317
• 分子式: C9H10INO2
• 平均质量: 291.08567
• 单一同位素质量: 290.97562657
• SMILES: N[C@@H](Cc1ccc(cc1)I)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)I
• InChI: InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: PZNQZSRPDOEBMS-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(4-iodophenyl)propanoic acid
• IUPAC传统名: @iodo-phenylalanine; iodo-phenylalanine
• 别名: 4-碘-L-苯丙氨酸; (S)-2-Amino-3-(4-iodophenyl)propanoic acid; 4-Iodo-L-phenylalanine; Iodo-Phenylalanine; (S)-2-Amino-3-(4-iodophenyl)propionic acid; H-Phe(4-I)-OH; 2-Amino-3-[4-iodophenyl]-propanoic acid; p-IODOPHENYLALANINE; 4-Iodo-L-phenylalanine

登记号

• CAS号: 14173-41-2; 24250-85-9
• MDL号: MFCD00002602
• Beilstein号: 4411317
• PubChem SID: 46507921; 24896144; 160966758; 24881029
• PubChem CID: 134497

理论计算性质

JChem

• Acid pKa: 1.2738992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.25604302
• LogD (pH = 7.4): -0.2596922
• Log P: -0.2560572
• 摩尔折射率: 58.4788 cm^3
• 极化性: 23.104242 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.25
• LOG S: -3.03
• 溶解度: 2.74e-01 g/l

分子性质

理化性质

• 比旋光度: [α]20/D -6.5±2°, c = 1% in acetic acid: water (4:1); -6.5 (c=1 in acetic acid:water (4:1))

安全信息

• 保存注意事项: IRRITANT; Irritant/Store at -20°C; Light Sensitive
• 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
• 保存温度: -20°C

产品相关信息

• 纯度: ≥96.0% (HPLC); 95%; 95+%
• 级别: purum
• 杂质: ~1 mol/mol water
• Empirical Formula (Hill Notation): C9H10INO2

详细说明

MP Biomedicals - 05206540

MP Biomedicals Rare Chemical collection

DrugBank - DB03660

Drug information: experimental

Sigma Aldrich - I8757

Biochem/physiol Actions
4-Iodo-L-phenylalanine may be used in protein engineering as a model unnatural α amino acid to alter primary amino acid composition via the opal (UGA) codon.