2,2-bis(carbamoylamino)acetate

• ChemBase ID: 3972
• Molecular Formular: C4H7N4O4-
• Molecular Mass: 175.12278
• Monoisotopic Mass: 175.04672972
• SMILES: NC(=O)NC(NC(=O)N)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(NC(=O)N)NC(=O)N
• InChI: InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1
• InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(carbamoylamino)acetate
• IUPAC Traditional name: diureido-acetate
• Synonyms: Diureido-Acetate

Database IDs

• PubChem SID: 46508812; 160967407
• PubChem CID: 5287444

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2398093
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.8123093
• LogD (pH = 7.4): -6.010664
• Log P: -2.572495
• Molar Refractivity: 45.9374 cm^3
• Polarizability: 13.606543 Å^3
• Polar Surface Area: 150.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.05
• LOG S: -0.85
• Solubility (Water): 2.72e+01 g/l

DETAILS

DrugBank - DB04380

Drug information: experimental