2-(2-{2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}acetamido)acetic acid

• ChemBase ID: 13081
• Molecular Formular: C8H11N5O5
• Molecular Mass: 257.20344
• Monoisotopic Mass: 257.07601848
• SMILES: C12C(N(C(=O)N1)CC(=O)NCC(=O)O)NC(=O)N2
• Canonical SMILES: O=C(CN1C(=O)NC2C1NC(=O)N2)NCC(=O)O
• InChI: InChI=1S/C8H11N5O5/c14-3(9-1-4(15)16)2-13-6-5(11-8(13)18)10-7(17)12-6/h5-6H,1-2H2,(H,9,14)(H,11,18)(H,15,16)(H2,10,12,17)
• InChIKey: CXCKOTGRTPLISC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}acetamido)acetic acid
• IUPAC Traditional name: (2-{2,5-dioxo-tetrahydro-3H-imidazo[4,5-d]imidazolidin-1-yl}acetamido)acetic acid
• Synonyms: [2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-acetylamino]-acetic acid

Database IDs

• MDL Number: MFCD01972892
• PubChem SID: 160976388
• PubChem CID: 3146913

CALCULATED PROPERTIES

• Acid pKa: 3.4602783
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -5.1292343
• LogD (pH = 7.4): -6.486296
• Log P: -3.099406
• Molar Refractivity: 53.225 cm^3
• Polarizability: 20.893133 Å^3
• Polar Surface Area: 139.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false