methyl 2-{[(2-methylpropyl)carbamoyl]amino}acetate

• ChemBase ID: 121362
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: C(=O)(NCC(=O)OC)NCC(C)C
• Canonical SMILES: COC(=O)CNC(=O)NCC(C)C
• InChI: InChI=1S/C8H16N2O3/c1-6(2)4-9-8(12)10-5-7(11)13-3/h6H,4-5H2,1-3H3,(H2,9,10,12)
• InChIKey: IAKNAYKBRAQTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2-methylpropyl)carbamoyl]amino}acetate
• IUPAC Traditional name: methyl 2-{[(2-methylpropyl)carbamoyl]amino}acetate
• Synonyms: methyl 2-(3-isobutylureido)acetate

Database IDs

• PubChem SID: 162215715
• PubChem CID: 71308124

CALCULATED PROPERTIES

• Acid pKa: 14.870251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.048301212
• LogD (pH = 7.4): -0.048301205
• Log P: -0.04830119
• Molar Refractivity: 47.5339 cm^3
• Polarizability: 18.647123 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true