2-[2-(2-{2-[2-(2-aminoacetamido)acetamido]acetamido}acetamido)acetamido]acetic acid

• ChemBase ID: 104809
• Molecular Formular: C12H20N6O7
• Molecular Mass: 360.3232
• Monoisotopic Mass: 360.13934701
• SMILES: NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C12H20N6O7/c13-1-7(19)14-2-8(20)15-3-9(21)16-4-10(22)17-5-11(23)18-6-12(24)25/h1-6,13H2,(H,14,19)(H,15,20)(H,16,21)(H,17,22)(H,18,23)(H,24,25)
• InChIKey: XJFPXLWGZWAWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{2-[2-(2-aminoacetamido)acetamido]acetamido}acetamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(2-{2-[2-(2-aminoacetamido)acetamido]acetamido}acetamido)acetamido]acetic acid
• Synonyms: Gly-Gly-Gly-Gly-Gly-Gly; Hexaglycine; GLY-GLY-GLY-GLY-GLY-GLY

Database IDs

• CAS Number: 3887-13-6
• MDL Number: MFCD00083697
• PubChem SID: 24895220; 162092177
• PubChem CID: 138069

CALCULATED PROPERTIES

• Acid pKa: 3.3373175
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -8.938331
• LogD (pH = 7.4): -9.060426
• Log P: -8.940674
• Molar Refractivity: 80.0209 cm^3
• Polarizability: 31.356203 Å^3
• Polar Surface Area: 208.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02157254

Crystalline