2-{2-[2-(2-amino-3-methylpentanamido)acetamido]-4-methylpentanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 131040
• Molecular Formular: C19H36N4O5S
• Molecular Mass: 432.57794
• Monoisotopic Mass: 432.24064127
• SMILES: CCC(C)C(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O)N
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C(NC(=O)CNC(=O)C(C(CC)C)N)CC(C)C
• InChI: InChI=1S/C19H36N4O5S/c1-6-12(4)16(20)18(26)21-10-15(24)22-14(9-11(2)3)17(25)23-13(19(27)28)7-8-29-5/h11-14,16H,6-10,20H2,1-5H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)
• InChIKey: WLDVPWVIEXLOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-amino-3-methylpentanamido)acetamido]-4-methylpentanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{2-[2-(2-amino-3-methylpentanamido)acetamido]-4-methylpentanamido}-4-(methylsulfanyl)butanoic acid
• Synonyms: Amyloid β-Protein Fragment 32-35

Database IDs

• CAS Number: 151151-30-3
• MDL Number: MFCD00214234
• PubChem SID: 24890928; 162225318
• PubChem CID: 5094836

CALCULATED PROPERTIES

• Acid pKa: 3.7426274
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.786346
• LogD (pH = 7.4): -1.8388151
• Log P: -1.7838275
• Molar Refractivity: 112.2545 cm^3
• Polarizability: 44.525238 Å^3
• Polar Surface Area: 150.62 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

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

Product Information

• Purity: ≥95% (HPLC)

DETAILS

Sigma Aldrich - A4950

Amino Acid Sequence
Ile-Gly-Leu-Met