2-{2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic acid

• ChemBase编号: 133376
• 分子式: C20H21N3O6
• 平均质量: 399.39724
• 单一同位素质量: 399.14303541
• SMILES: c1ccc(cc1)C[C@@H](C(=O)NCC(=O)NCC(=O)O)NC(=O)/C=C/c1ccco1
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccco1
• InChI: InChI=1S/C20H21N3O6/c24-17(9-8-15-7-4-10-29-15)23-16(11-14-5-2-1-3-6-14)20(28)22-12-18(25)21-13-19(26)27/h1-10,16H,11-13H2,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/b9-8+/t16-/m0/s1
• InChIKey: ZDLZKMDMBBMJLI-FDMDGMSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic acid; 2-{2-[(2S)-2-[3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic acid
• IUPAC传统名: {2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic acid; {2-[(2S)-2-[3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic acid
• 别名: FAPGG; N-[3-(2-Furyl)acryloyl]-L-phenylalanyl-glycyl-glycine; N-[3-(2-Furyl)acryloyl]-Phe-Gly-Gly

登记号

• CAS号: 64967-39-1
• MDL号: MFCD00036816
• PubChem SID: 162227653; 24894929
• PubChem CID: 6438387

理论计算性质

• Acid pKa: 3.6463664
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.7454594
• LogD (pH = 7.4): -3.2208865
• Log P: 0.105573796
• 摩尔折射率: 102.9742 cm^3
• 极化性: 39.274113 Å^3
• 极化表面积: 137.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 1 M NH4OH: soluble50 mg/mL, clear to slightly turbid, yellow

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

药理学性质

• 相关基因信息: human ... ACE(1636), ACE2(59272)mouse ... ACE3(217246)rat ... ACE(11421), ACE2(70008), ACE3(498012)

产品相关信息

• 纯度: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C20H21N3O6

详细说明

Sigma Aldrich - F7131

Amino Acid Sequence
FA-Phe-Gly-Gly
Substrates
A substrate for continuous spectrophotometric assay of angiotensin converting enzyme (ACE).

Sigma Aldrich - 48176

Amino Acid Sequence
FA-Phe-Gly-Gly
Other Notes
Substrate for the continuous spectrophotometric assay of angiotensin converting enzyme1