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

• ChemBase ID: 134255
• Molecular Formular: C45H81N13O14S
• Molecular Mass: 1060.26834
• Monoisotopic Mass: 1059.57466534
• SMILES: CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NCC(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCSC)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)CO)CC(=O)N)NC(=O)CNC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(C(CC)C)NC(=O)CNC(=O)C(NC(=O)C(CCSC)N)CC(C)C)C
• InChI: InChI=1S/C45H81N13O14S/c1-9-24(5)36(57-34(62)20-50-40(67)29(17-23(3)4)54-39(66)27(47)14-16-73-8)45(72)58-37(25(6)10-2)44(71)52-26(7)38(65)49-19-33(61)53-28(13-11-12-15-46)42(69)55-30(18-32(48)60)43(70)56-31(22-59)41(68)51-21-35(63)64/h23-31,36-37,59H,9-22,46-47H2,1-8H3,(H2,48,60)(H,49,65)(H,50,67)(H,51,68)(H,52,71)(H,53,61)(H,54,66)(H,55,69)(H,56,70)(H,57,62)(H,58,72)(H,63,64)
• InChIKey: IDGOADDOQWKZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147740-73-6
• MDL Number: MFCD00214225
• PubChem SID: 24890634; 162228532
• PubChem CID: 4162728

CALCULATED PROPERTIES

• Acid pKa: 3.238944
• H Acceptors: 16
• H Donor: 15
• LogD (pH = 5.5): -10.445709
• LogD (pH = 7.4): -8.7573595
• Log P: -8.046693
• 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

• 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: ≥95% (HPLC)

DETAILS

Sigma Aldrich - A2201

Amino Acid Sequence
Met-Leu-Gly-Ile-Ile-Ala-Gly-Lys-Asn-Ser-Gly
Biochem/physiol Actions
Inactive control
Other Notes
The N—C inverted sequence of fragment 25-35