2-[2-(2-aminoacetamido)propanamido]propanoic acid

• ChemBase ID: 104799
• Molecular Formular: C8H15N3O4
• Molecular Mass: 217.2224
• Monoisotopic Mass: 217.10625598
• SMILES: CC(NC(=O)C(C)NC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)NC(C(=O)O)C)C
• InChI: InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)
• InChIKey: PYTZFYUXZZHOAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)propanamido]propanoic acid
• IUPAC Traditional name: 2-[2-(2-aminoacetamido)propanamido]propanoic acid
• Synonyms: GLY-ALA-ALA

Database IDs

• CAS Number: 6491-25-4
• PubChem SID: 162093110
• PubChem CID: 13037673

CALCULATED PROPERTIES

• Acid pKa: 3.5766559
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.484933
• LogD (pH = 7.4): -4.6053233
• Log P: -4.486047
• Molar Refractivity: 50.5982 cm^3
• Polarizability: 20.089476 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C