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

• ChemBase ID: 121361
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: C(=O)(NC(C)C)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)NC(C)C
• InChI: InChI=1S/C7H14N2O3/c1-5(2)9-7(11)8-4-6(10)12-3/h5H,4H2,1-3H3,(H2,8,9,11)
• InChIKey: JJDDVLSOJBVTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(propan-2-yl)carbamoyl]amino}acetate
• IUPAC Traditional name: methyl 2-[(isopropylcarbamoyl)amino]acetate
• Synonyms: methyl 2-(3-isopropylureido)acetate

Database IDs

• PubChem SID: 162215714
• PubChem CID: 43409327

CALCULATED PROPERTIES

• Acid pKa: 14.74893
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5192214
• LogD (pH = 7.4): -0.5192214
• Log P: -0.51922137
• Molar Refractivity: 42.9571 cm^3
• Polarizability: 16.824402 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true