(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]acetamido}propanamido]-3-methylpentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanoic acid

• ChemBase编号: 153622
• 分子式: C43H68N12O16
• 平均质量: 1009.07082
• 单一同位素质量: 1008.48762416
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)N
• Canonical SMILES: OC[C@@H](C(=O)N[C@H](C(=O)O)CO)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(=O)N)CC(=O)N)Cc1ccccc1)C)CC(C)C
• InChI: InChI=1S/C43H68N12O16/c1-6-21(4)34(42(69)52-25(12-20(2)3)38(65)53-29(18-57)41(68)54-30(19-58)43(70)71)55-35(62)22(5)48-33(61)16-47-37(64)26(13-23-10-8-7-9-11-23)50-40(67)28(15-32(46)60)51-39(66)27(14-31(45)59)49-36(63)24(44)17-56/h7-11,20-22,24-30,34,56-58H,6,12-19,44H2,1-5H3,(H2,45,59)(H2,46,60)(H,47,64)(H,48,61)(H,49,63)(H,50,67)(H,51,66)(H,52,69)(H,53,65)(H,54,68)(H,55,62)(H,70,71)/t21-,22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
• InChIKey: RMSCIVKVSZSEHU-ITYUDAQQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]acetamido}propanamido]-3-methylpentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]acetamido}propanamido]-3-methylpentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanoic acid
• 别名: Amylin Fragment 20-29 human; Diabetes Associated Peptide Fragment 20-29 human

登记号

• CAS号: 118068-30-7
• MDL号: MFCD00080345
• PubChem SID: 162247761
• PubChem CID: 4369277

理论计算性质

• Acid pKa: 3.1872082
• 质子受体: 17
• 质子供体: 16
• LogD (pH = 5.5): -10.036436
• LogD (pH = 7.4): -10.247967
• Log P: -10.037694
• 摩尔折射率: 243.9155 cm^3
• 极化性: 96.20345 Å^3
• 极化表面积: 472.09 Å^2
• 可自由旋转的化学键: 32
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: solid

安全信息

• 德国WGK号: 3
• 安全公开号: 22-24/25
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... IAPP(3375)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C43H68N12O16

详细说明

Sigma Aldrich - A6097

Amino Acid Sequence
Ser-Asn-Asn-Phe-Gly-Ala-Ile-Leu-Ser-Ser
Biochem/physiol Actions
Forms fibrils ultrastructurally identical to amyloid fibrils seen in pancreatic islets.