2-(2-{2-[2-(2-{2-[2-(6-amino-2-{2-[2-(2-aminoacetamido)-3-hydroxypropanamido]-3-carbamoylpropanamido}hexanamido)acetamido]propanamido}-3-methylpentanamido)-3-methylpentanamido]acetamido}-4-methylpentanamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 105352
• Molecular Formular: C45H81N13O14S
• Molecular Mass: 1060.26834
• Monoisotopic Mass: 1059.57466534
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)CN)C(C)CC)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCSC)CC(C)C)C(CC)C)C(CC)C)C)NC(=O)C(NC(=O)C(NC(=O)CN)CO)CC(=O)N
• InChI: InChI=1S/C45H81N13O14S/c1-9-24(5)36(43(69)50-21-35(63)52-29(17-23(3)4)40(66)55-28(45(71)72)14-16-73-8)58-44(70)37(25(6)10-2)57-38(64)26(7)51-34(62)20-49-39(65)27(13-11-12-15-46)54-41(67)30(18-32(48)60)56-42(68)31(22-59)53-33(61)19-47/h23-31,36-37,59H,9-22,46-47H2,1-8H3,(H2,48,60)(H,49,65)(H,50,69)(H,51,62)(H,52,63)(H,53,61)(H,54,67)(H,55,66)(H,56,68)(H,57,64)(H,58,70)(H,71,72)
• InChIKey: WIHBNMPFWRHGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(2-{2-[2-(6-amino-2-{2-[2-(2-aminoacetamido)-3-hydroxypropanamido]-3-carbamoylpropanamido}hexanamido)acetamido]propanamido}-3-methylpentanamido)-3-methylpentanamido]acetamido}-4-methylpentanamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(2-{2-[2-(2-{2-[2-(6-amino-2-{2-[2-(2-aminoacetamido)-3-hydroxypropanamido]-3-carbamoylpropanamido}hexanamido)acetamido]propanamido}-3-methylpentanamido)-3-methylpentanamido]acetamido}-4-methylpentanamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: β-AMYLOID, FRAGMENT 25-35; Amyloid β-Protein Fragment 25-35

Database IDs

• CAS Number: 131602-53-4
• MDL Number: MFCD00133076
• PubChem SID: 162092489; 24890880
• PubChem CID: 3407255

CALCULATED PROPERTIES

• Acid pKa: 3.652505
• H Acceptors: 16
• H Donor: 15
• LogD (pH = 5.5): -10.234894
• LogD (pH = 7.4): -8.541991
• Log P: -8.024036
• Molar Refractivity: 264.6586 cm^3
• Polarizability: 104.54421 Å^3
• Polar Surface Area: 443.66 Å^2
• Rotatable Bonds: 37
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... APP(351)

Product Information

• Purity: >98%; ≥97% (HPLC)
• Compostion: Protein Content, ≥80%
• Empirical Formula (Hill Notation): C45H81N13O14S

DETAILS

MP Biomedicals - 02159867

Gly-Ser-Asn-Lys-Gly-Ala-Ile-Ile-Gly-Leu-Met
Purity: >98%

Sigma Aldrich - A4559

Amino Acid Sequence
Gly-Ser-Asn-Lys-Gly-Ala-Ile-Ile-Gly-Leu-Met
Biochem/physiol Actions
Functional domain of Aβ required for both neurotrophic and neurotoxic effects.

REFERENCES

• Yankner, B.A., et al., Sciences , 250 , 279 (1990).